GENERAL INFO

Title: 000128212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1 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: -975.361210279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 -0.0924 0.8540 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8753 -71.2809 -79.4999 11.1585 -3.7626 2.7696

JOB |

Energies

Energy Value Units
SCF Done: -975.361210928 Eh
Zero-point correction 0.168666 Eh
Thermal correction to Energy 0.181183 Eh
Thermal correction to Enthalpy 0.182127 Eh
Thermal correction to Gibbs Free Energy 0.129682 Eh
Sum of electronic and zero-point Energies -975.192545 Eh
Sum of electronic and thermal Energies -975.180028 Eh
Sum of electronic and thermal Enthalpies -975.179084 Eh
Sum of electronic and thermal Free Energies -975.231529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5211 -0.0812 0.8560 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1963 -71.2557 -79.5500 11.4832 -3.7390 2.5013

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