GENERAL INFO

Title: 000137927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70618
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: -352.045277843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 0.2689 -0.0223 0.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9635 -56.1352 -58.8025 -0.6566 -0.1775 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -352.045273969 Eh
Zero-point correction 0.225300 Eh
Thermal correction to Energy 0.235320 Eh
Thermal correction to Enthalpy 0.236264 Eh
Thermal correction to Gibbs Free Energy 0.191427 Eh
Sum of electronic and zero-point Energies -351.819974 Eh
Sum of electronic and thermal Energies -351.809954 Eh
Sum of electronic and thermal Enthalpies -351.809010 Eh
Sum of electronic and thermal Free Energies -351.853847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0280 -0.2679 -0.0289 0.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9387 -56.1675 -58.8033 -0.6810 0.1385 0.0776

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