GENERAL INFO

Title: 000011564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -314.006214915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 0.0057 -0.0400 0.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3701 -52.6607 -52.1925 0.1288 0.3432 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -314.006251938 Eh
Zero-point correction 0.222031 Eh
Thermal correction to Energy 0.230775 Eh
Thermal correction to Enthalpy 0.231720 Eh
Thermal correction to Gibbs Free Energy 0.189562 Eh
Sum of electronic and zero-point Energies -313.784221 Eh
Sum of electronic and thermal Energies -313.775477 Eh
Sum of electronic and thermal Enthalpies -313.774532 Eh
Sum of electronic and thermal Free Energies -313.816690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 0.0059 0.0417 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3816 -52.6569 -52.1801 -0.1161 0.3259 0.0378

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