GENERAL INFO

Title: Carbaryl_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388735
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.330978227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 -2.2410 -1.4984 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4393 -80.5915 -94.7984 8.8146 4.4303 -3.8891

JOB |

Energies

Energy Value Units
SCF Done: -669.330978227 Eh
Zero-point correction 0.206003 Eh
Thermal correction to Energy 0.218876 Eh
Thermal correction to Enthalpy 0.219820 Eh
Thermal correction to Gibbs Free Energy 0.165042 Eh
Sum of electronic and zero-point Energies -669.124975 Eh
Sum of electronic and thermal Energies -669.112103 Eh
Sum of electronic and thermal Enthalpies -669.111159 Eh
Sum of electronic and thermal Free Energies -669.165936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 -2.2410 -1.4984 2.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4393 -80.5915 -94.7984 8.8146 4.4303 -3.8891

JOB |

Energies

Energy Value Units
SCF Done: -669.330978227 Eh

Energy Value Units
HF -669.3309782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 -2.2410 -1.4984 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4393 -80.5915 -94.7984 8.8146 4.4303 -3.8891

JOB |

Energies

Energy Value Units
SCF Done: -669.330978227 Eh

Energy Value Units
HF -669.3309782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 -2.2410 -1.4984 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4394 -80.5915 -94.7984 8.8146 4.4303 -3.8891

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -669.379019045 Eh

Energy Value Units
HF -669.379019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9270 -2.2270 -1.4945 2.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8272 -80.8566 -94.3213 8.6524 4.4094 -3.7957

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