GENERAL INFO

Title: 000027380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 3
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: -1151.04195069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6610 -1.6423 0.8398 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7315 -107.8289 -101.1523 -9.6531 4.7131 4.4882

JOB |

Energies

Energy Value Units
SCF Done: -1151.04194856 Eh
Zero-point correction 0.245509 Eh
Thermal correction to Energy 0.262671 Eh
Thermal correction to Enthalpy 0.263615 Eh
Thermal correction to Gibbs Free Energy 0.196300 Eh
Sum of electronic and zero-point Energies -1150.796440 Eh
Sum of electronic and thermal Energies -1150.779278 Eh
Sum of electronic and thermal Enthalpies -1150.778334 Eh
Sum of electronic and thermal Free Energies -1150.845649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 -1.8287 -0.2779 1.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9658 -109.1864 -98.9162 10.7828 1.8395 -0.8030

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