GENERAL INFO

Title: ofurace_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380931
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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: -1284.06608549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7788 -0.6139 4.1479 5.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6489 -127.3280 -112.0567 8.1502 13.9319 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1284.06608549 Eh
Zero-point correction 0.280669 Eh
Thermal correction to Energy 0.298818 Eh
Thermal correction to Enthalpy 0.299762 Eh
Thermal correction to Gibbs Free Energy 0.233380 Eh
Sum of electronic and zero-point Energies -1283.785416 Eh
Sum of electronic and thermal Energies -1283.767268 Eh
Sum of electronic and thermal Enthalpies -1283.766324 Eh
Sum of electronic and thermal Free Energies -1283.832706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7788 -0.6139 4.1479 5.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6489 -127.3280 -112.0567 8.1503 13.9319 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1284.06608549 Eh

Energy Value Units
HF -1284.0660855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7788 -0.6139 4.1479 5.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6489 -127.3280 -112.0567 8.1502 13.9319 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1284.06608549 Eh

Energy Value Units
HF -1284.0660855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7788 -0.6139 4.1479 5.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6489 -127.3280 -112.0567 8.1502 13.9319 -0.0141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1284.12702738 Eh

Energy Value Units
HF -1284.1270274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6561 -0.5707 4.0201 4.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9643 -126.7989 -112.0651 7.6946 13.6032 -0.1585

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