GENERAL INFO

Title: alachlor_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369679
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1211.21457414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1310 0.2010 -0.4378 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7986 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471

JOB |

Energies

Energy Value Units
SCF Done: -1211.21457414 Eh
Zero-point correction 0.319730 Eh
Thermal correction to Energy 0.339225 Eh
Thermal correction to Enthalpy 0.340169 Eh
Thermal correction to Gibbs Free Energy 0.270745 Eh
Sum of electronic and zero-point Energies -1210.894844 Eh
Sum of electronic and thermal Energies -1210.875349 Eh
Sum of electronic and thermal Enthalpies -1210.874405 Eh
Sum of electronic and thermal Free Energies -1210.943829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1310 0.2010 -0.4378 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7985 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471

JOB |

Energies

Energy Value Units
SCF Done: -1211.21457414 Eh

Energy Value Units
HF -1211.2145741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1310 0.2010 -0.4378 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7986 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471

JOB |

Energies

Energy Value Units
SCF Done: -1211.21457414 Eh

Energy Value Units
HF -1211.2145741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1310 0.2010 -0.4378 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7986 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1211.26953897 Eh

Energy Value Units
HF -1211.269539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0606 0.2393 -0.3857 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4316 -114.7053 -113.9352 -10.3087 -1.7408 -5.1984

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