GENERAL INFO

Title: 000118601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -976.337748012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2720 -1.7010 0.1459 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7774 -80.7032 -84.7572 3.5829 1.0234 -0.0798

JOB |

Energies

Energy Value Units
SCF Done: -976.337739701 Eh
Zero-point correction 0.174575 Eh
Thermal correction to Energy 0.186971 Eh
Thermal correction to Enthalpy 0.187915 Eh
Thermal correction to Gibbs Free Energy 0.133909 Eh
Sum of electronic and zero-point Energies -976.163164 Eh
Sum of electronic and thermal Energies -976.150769 Eh
Sum of electronic and thermal Enthalpies -976.149825 Eh
Sum of electronic and thermal Free Energies -976.203830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2069 -1.8265 -0.0023 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4275 -79.6528 -84.6852 -3.2397 0.0683 -0.0011

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