GENERAL INFO

Title: 000121555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 4
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: -1226.15863739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3695 -0.5116 0.5580 7.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6597 -98.1072 -109.7616 -7.1395 -10.5169 -1.7551

JOB |

Energies

Energy Value Units
SCF Done: -1226.15857373 Eh
Zero-point correction 0.249190 Eh
Thermal correction to Energy 0.266098 Eh
Thermal correction to Enthalpy 0.267043 Eh
Thermal correction to Gibbs Free Energy 0.203634 Eh
Sum of electronic and zero-point Energies -1225.909384 Eh
Sum of electronic and thermal Energies -1225.892475 Eh
Sum of electronic and thermal Enthalpies -1225.891531 Eh
Sum of electronic and thermal Free Energies -1225.954940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3513 -0.8688 -0.2871 7.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4653 -101.7312 -108.7934 11.3414 7.6625 -3.2811

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