GENERAL INFO

Title: 000142113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76627
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: -352.009643601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0891 -0.0003 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6510 -58.3661 -55.9996 -0.0103 -2.0480 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -352.009645074 Eh
Zero-point correction 0.221953 Eh
Thermal correction to Energy 0.234011 Eh
Thermal correction to Enthalpy 0.234955 Eh
Thermal correction to Gibbs Free Energy 0.182726 Eh
Sum of electronic and zero-point Energies -351.787692 Eh
Sum of electronic and thermal Energies -351.775634 Eh
Sum of electronic and thermal Enthalpies -351.774690 Eh
Sum of electronic and thermal Free Energies -351.826919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0891 0.0000 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6359 -58.3696 -56.0145 0.0011 2.0430 0.0011

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