GENERAL INFO

Title: 000140224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 1
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: -1000.75192023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9573 -0.7109 1.0732 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1458 -86.7954 -89.6425 3.6401 -0.7687 -0.6206

JOB |

Energies

Energy Value Units
SCF Done: -1000.75193469 Eh
Zero-point correction 0.240347 Eh
Thermal correction to Energy 0.253285 Eh
Thermal correction to Enthalpy 0.254229 Eh
Thermal correction to Gibbs Free Energy 0.200330 Eh
Sum of electronic and zero-point Energies -1000.511587 Eh
Sum of electronic and thermal Energies -1000.498650 Eh
Sum of electronic and thermal Enthalpies -1000.497705 Eh
Sum of electronic and thermal Free Energies -1000.551604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9661 1.1668 -0.5101 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1241 -87.0231 -89.3895 -3.7374 -0.7654 1.0564

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