GENERAL INFO

Title: 000258207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21ClO2
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: -1003.34972181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 -0.1470 -0.2548 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8124 -85.8449 -93.5235 -1.0343 -1.4681 1.9666

JOB |

Energies

Energy Value Units
SCF Done: -1003.34971164 Eh
Zero-point correction 0.296664 Eh
Thermal correction to Energy 0.313873 Eh
Thermal correction to Enthalpy 0.314817 Eh
Thermal correction to Gibbs Free Energy 0.248277 Eh
Sum of electronic and zero-point Energies -1003.053048 Eh
Sum of electronic and thermal Energies -1003.035838 Eh
Sum of electronic and thermal Enthalpies -1003.034894 Eh
Sum of electronic and thermal Free Energies -1003.101435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2457 -0.1172 -0.1609 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9814 -93.7293 -85.7804 2.6434 1.0392 1.7979

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