GENERAL INFO

Title: 000090518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 2
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: -1075.86829032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0963 -3.6002 0.1012 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1883 -96.6011 -97.5198 12.0231 0.3422 -3.0152

JOB |

Energies

Energy Value Units
SCF Done: -1075.86831919 Eh
Zero-point correction 0.239325 Eh
Thermal correction to Energy 0.255399 Eh
Thermal correction to Enthalpy 0.256343 Eh
Thermal correction to Gibbs Free Energy 0.194187 Eh
Sum of electronic and zero-point Energies -1075.628995 Eh
Sum of electronic and thermal Energies -1075.612921 Eh
Sum of electronic and thermal Enthalpies -1075.611976 Eh
Sum of electronic and thermal Free Energies -1075.674132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0487 -3.6180 0.4189 4.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8369 -96.3059 -98.0426 -12.6977 1.6766 2.3409

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