GENERAL INFO

Title: 000277262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1052.48032039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 2.0456 -1.7474 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9318 -87.2472 -98.1015 -10.5069 7.1015 -2.4668

JOB |

Energies

Energy Value Units
SCF Done: -1052.48035111 Eh
Zero-point correction 0.191606 Eh
Thermal correction to Energy 0.203428 Eh
Thermal correction to Enthalpy 0.204373 Eh
Thermal correction to Gibbs Free Energy 0.153205 Eh
Sum of electronic and zero-point Energies -1052.288745 Eh
Sum of electronic and thermal Energies -1052.276923 Eh
Sum of electronic and thermal Enthalpies -1052.275979 Eh
Sum of electronic and thermal Free Energies -1052.327146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2057 -2.0998 -1.6692 4.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6271 -88.7493 -96.5719 -9.6952 -7.0581 3.3695

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