GENERAL INFO

Title: 000249499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.65535711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -2.5448 -1.9488 3.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8224 -90.1087 -91.1776 5.3046 1.7551 0.7224

JOB |

Energies

Energy Value Units
SCF Done: -1036.65532119 Eh
Zero-point correction 0.214352 Eh
Thermal correction to Energy 0.228700 Eh
Thermal correction to Enthalpy 0.229644 Eh
Thermal correction to Gibbs Free Energy 0.170896 Eh
Sum of electronic and zero-point Energies -1036.440969 Eh
Sum of electronic and thermal Energies -1036.426621 Eh
Sum of electronic and thermal Enthalpies -1036.425677 Eh
Sum of electronic and thermal Free Energies -1036.484425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9656 3.0596 0.4600 3.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9301 -88.2794 -91.6739 4.9070 2.2743 0.1249

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