GENERAL INFO

Title: 000079032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -352.045364113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 0.1644 -0.0707 0.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3782 -55.9482 -58.7729 -0.6622 -0.1516 -0.1827

JOB |

Energies

Energy Value Units
SCF Done: -352.045362128 Eh
Zero-point correction 0.225404 Eh
Thermal correction to Energy 0.235367 Eh
Thermal correction to Enthalpy 0.236311 Eh
Thermal correction to Gibbs Free Energy 0.191622 Eh
Sum of electronic and zero-point Energies -351.819959 Eh
Sum of electronic and thermal Energies -351.809995 Eh
Sum of electronic and thermal Enthalpies -351.809051 Eh
Sum of electronic and thermal Free Energies -351.853740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 -0.1690 -0.0647 0.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3538 -55.9812 -58.7829 -0.6995 0.1511 0.1107

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