GENERAL INFO

Title: 000154878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 1
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: -977.555613028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 -1.2221 0.4638 1.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6647 -90.7271 -82.8161 1.7097 3.5079 9.0474

JOB |

Energies

Energy Value Units
SCF Done: -977.555628097 Eh
Zero-point correction 0.199627 Eh
Thermal correction to Energy 0.212538 Eh
Thermal correction to Enthalpy 0.213482 Eh
Thermal correction to Gibbs Free Energy 0.156993 Eh
Sum of electronic and zero-point Energies -977.356001 Eh
Sum of electronic and thermal Energies -977.343090 Eh
Sum of electronic and thermal Enthalpies -977.342146 Eh
Sum of electronic and thermal Free Energies -977.398635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 -1.2818 -0.4673 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9942 -92.4622 -80.6228 0.2823 4.0312 -8.4410

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