GENERAL INFO

Title: 000246068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.88920134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 0.1925 -0.3377 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9539 -95.0160 -96.0289 -3.4370 -6.6358 -1.0034

JOB |

Energies

Energy Value Units
SCF Done: -1075.88913731 Eh
Zero-point correction 0.242232 Eh
Thermal correction to Energy 0.256475 Eh
Thermal correction to Enthalpy 0.257420 Eh
Thermal correction to Gibbs Free Energy 0.199555 Eh
Sum of electronic and zero-point Energies -1075.646905 Eh
Sum of electronic and thermal Energies -1075.632662 Eh
Sum of electronic and thermal Enthalpies -1075.631718 Eh
Sum of electronic and thermal Free Energies -1075.689583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5544 -0.1385 -0.2818 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4251 -95.3300 -94.3439 -6.5736 2.2701 0.1741

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