GENERAL INFO

Title: 000286976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21Cl
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: -967.277379978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5983 0.0000 -2.2846 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1426 -92.0714 -96.0918 0.0002 4.6505 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -967.277368629 Eh
Zero-point correction 0.312704 Eh
Thermal correction to Energy 0.325258 Eh
Thermal correction to Enthalpy 0.326202 Eh
Thermal correction to Gibbs Free Energy 0.275225 Eh
Sum of electronic and zero-point Energies -966.964664 Eh
Sum of electronic and thermal Energies -966.952111 Eh
Sum of electronic and thermal Enthalpies -966.951167 Eh
Sum of electronic and thermal Free Energies -967.002143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7950 0.0000 -2.2240 2.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7632 -92.0712 -94.7352 0.0000 4.3693 -0.0002

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