GENERAL INFO

Title: 000223504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.66886603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5390 1.8542 -1.2873 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2774 -94.0864 -98.1146 7.4725 6.8183 4.0400

JOB |

Energies

Energy Value Units
SCF Done: -1075.66889151 Eh
Zero-point correction 0.227038 Eh
Thermal correction to Energy 0.241855 Eh
Thermal correction to Enthalpy 0.242799 Eh
Thermal correction to Gibbs Free Energy 0.182775 Eh
Sum of electronic and zero-point Energies -1075.441854 Eh
Sum of electronic and thermal Energies -1075.427037 Eh
Sum of electronic and thermal Enthalpies -1075.426092 Eh
Sum of electronic and thermal Free Energies -1075.486116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7869 -1.9100 -0.3568 3.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6630 -99.9781 -93.5623 -1.2673 -11.5239 0.3300

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