GENERAL INFO

Title: 000263166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO3
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: -995.219447704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1658 2.5435 -3.0445 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4822 -78.0476 -79.8947 -1.9347 -8.4831 -0.3748

JOB |

Energies

Energy Value Units
SCF Done: -995.219445115 Eh
Zero-point correction 0.156143 Eh
Thermal correction to Energy 0.168453 Eh
Thermal correction to Enthalpy 0.169397 Eh
Thermal correction to Gibbs Free Energy 0.115270 Eh
Sum of electronic and zero-point Energies -995.063302 Eh
Sum of electronic and thermal Energies -995.050992 Eh
Sum of electronic and thermal Enthalpies -995.050048 Eh
Sum of electronic and thermal Free Energies -995.104175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4669 3.8629 0.1611 4.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1454 -77.2782 -77.7795 5.4143 -7.9955 -0.8558

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