GENERAL INFO

Title: 000163615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 O 2
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: -1143.63134310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7066 0.9889 0.0673 1.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2443 -90.1901 -102.2644 -10.3944 -0.2110 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -1143.63133164 Eh
Zero-point correction 0.180068 Eh
Thermal correction to Energy 0.194560 Eh
Thermal correction to Enthalpy 0.195504 Eh
Thermal correction to Gibbs Free Energy 0.135826 Eh
Sum of electronic and zero-point Energies -1143.451264 Eh
Sum of electronic and thermal Energies -1143.436772 Eh
Sum of electronic and thermal Enthalpies -1143.435828 Eh
Sum of electronic and thermal Free Energies -1143.495505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7967 0.8155 -0.0183 1.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3380 -87.9229 -102.2574 -8.8699 0.0317 -0.0104

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