GENERAL INFO

Title: 000244236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO
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: -1114.88834576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5025 -3.0057 -0.2916 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2201 -106.0840 -107.2167 -9.3586 -1.5538 3.8128

JOB |

Energies

Energy Value Units
SCF Done: -1114.88832129 Eh
Zero-point correction 0.255022 Eh
Thermal correction to Energy 0.271123 Eh
Thermal correction to Enthalpy 0.272067 Eh
Thermal correction to Gibbs Free Energy 0.209105 Eh
Sum of electronic and zero-point Energies -1114.633300 Eh
Sum of electronic and thermal Energies -1114.617199 Eh
Sum of electronic and thermal Enthalpies -1114.616255 Eh
Sum of electronic and thermal Free Energies -1114.679217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 2.8876 0.5699 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7268 -104.9946 -109.2949 -10.3255 -1.1558 -3.1516

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