GENERAL INFO

Title: 000243735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO2
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: -996.201218551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7527 2.7977 -0.0659 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9294 -66.6398 -82.9860 -13.9482 0.6903 2.6366

JOB |

Energies

Energy Value Units
SCF Done: -996.201216045 Eh
Zero-point correction 0.163999 Eh
Thermal correction to Energy 0.175728 Eh
Thermal correction to Enthalpy 0.176672 Eh
Thermal correction to Gibbs Free Energy 0.126055 Eh
Sum of electronic and zero-point Energies -996.037217 Eh
Sum of electronic and thermal Energies -996.025488 Eh
Sum of electronic and thermal Enthalpies -996.024544 Eh
Sum of electronic and thermal Free Energies -996.075161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1396 -2.5126 0.1122 3.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7395 -63.1715 -82.8501 -10.1713 0.1198 -2.1999

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