GENERAL INFO

Title: 000210009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -974.172162838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6572 0.4706 -0.0003 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7588 -85.8857 -76.7006 -2.2543 -0.0036 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -974.172142997 Eh
Zero-point correction 0.145836 Eh
Thermal correction to Energy 0.156631 Eh
Thermal correction to Enthalpy 0.157575 Eh
Thermal correction to Gibbs Free Energy 0.108246 Eh
Sum of electronic and zero-point Energies -974.026307 Eh
Sum of electronic and thermal Energies -974.015512 Eh
Sum of electronic and thermal Enthalpies -974.014568 Eh
Sum of electronic and thermal Free Energies -974.063897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6871 0.2535 0.0003 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1505 -86.0622 -76.7009 -0.8368 -0.0061 0.0012

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