GENERAL INFO

Title: 000288453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.72390887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1192 1.8153 -1.3400 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8384 -109.2933 -102.4123 7.7223 5.0925 -0.3775

JOB |

Energies

Energy Value Units
SCF Done: -1113.72395805 Eh
Zero-point correction 0.234126 Eh
Thermal correction to Energy 0.249117 Eh
Thermal correction to Enthalpy 0.250061 Eh
Thermal correction to Gibbs Free Energy 0.188871 Eh
Sum of electronic and zero-point Energies -1113.489832 Eh
Sum of electronic and thermal Energies -1113.474841 Eh
Sum of electronic and thermal Enthalpies -1113.473897 Eh
Sum of electronic and thermal Free Energies -1113.535087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0892 -1.2442 1.9316 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4058 -107.3113 -102.1560 -8.6664 -3.9612 1.6172

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