GENERAL INFO

Title: 000276491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO2
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: -1074.69482137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9208 -2.5245 1.5587 3.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5458 -100.5389 -99.1380 1.8938 -0.1089 -8.0710

JOB |

Energies

Energy Value Units
SCF Done: -1074.69482313 Eh
Zero-point correction 0.217893 Eh
Thermal correction to Energy 0.233343 Eh
Thermal correction to Enthalpy 0.234288 Eh
Thermal correction to Gibbs Free Energy 0.171473 Eh
Sum of electronic and zero-point Energies -1074.476930 Eh
Sum of electronic and thermal Energies -1074.461480 Eh
Sum of electronic and thermal Enthalpies -1074.460536 Eh
Sum of electronic and thermal Free Energies -1074.523350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7494 -2.6532 1.4319 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8452 -98.4334 -100.5643 2.6441 3.0754 -7.5903

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