GENERAL INFO

Title: 000264374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163089
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: -1075.65781250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0486 -0.2828 1.5042 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5684 -97.5707 -99.4418 -1.2484 6.8172 -1.1132

JOB |

Energies

Energy Value Units
SCF Done: -1075.65774892 Eh
Zero-point correction 0.227323 Eh
Thermal correction to Energy 0.241979 Eh
Thermal correction to Enthalpy 0.242924 Eh
Thermal correction to Gibbs Free Energy 0.183960 Eh
Sum of electronic and zero-point Energies -1075.430426 Eh
Sum of electronic and thermal Energies -1075.415770 Eh
Sum of electronic and thermal Enthalpies -1075.414825 Eh
Sum of electronic and thermal Free Energies -1075.473789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 0.4793 -1.3668 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3568 -95.7428 -99.5514 3.2794 -5.7010 -1.9141

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