GENERAL INFO

Title: 000188108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -860.922544831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4537 -1.1699 0.4792 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1583 -56.7764 -69.6008 -0.5836 -2.7087 2.8454

JOB |

Energies

Energy Value Units
SCF Done: -860.922542857 Eh
Zero-point correction 0.135811 Eh
Thermal correction to Energy 0.145763 Eh
Thermal correction to Enthalpy 0.146707 Eh
Thermal correction to Gibbs Free Energy 0.100385 Eh
Sum of electronic and zero-point Energies -860.786732 Eh
Sum of electronic and thermal Energies -860.776780 Eh
Sum of electronic and thermal Enthalpies -860.775836 Eh
Sum of electronic and thermal Free Energies -860.822157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4832 0.9984 0.6292 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4036 -57.1011 -68.8867 0.5509 3.0868 -3.5774

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