GENERAL INFO

Title: 000041971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27047
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: -352.013258360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 -0.1282 -0.1294 0.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4861 -60.5829 -54.6021 1.2413 -0.1995 1.1902

JOB |

Energies

Energy Value Units
SCF Done: -352.013238761 Eh
Zero-point correction 0.222811 Eh
Thermal correction to Energy 0.234529 Eh
Thermal correction to Enthalpy 0.235473 Eh
Thermal correction to Gibbs Free Energy 0.183926 Eh
Sum of electronic and zero-point Energies -351.790428 Eh
Sum of electronic and thermal Energies -351.778710 Eh
Sum of electronic and thermal Enthalpies -351.777766 Eh
Sum of electronic and thermal Free Energies -351.829313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 0.0430 -0.1771 0.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7893 -60.0623 -55.1189 1.1621 -0.4448 2.0652

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