GENERAL INFO

Title: 000078612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52961
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: -351.998145038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 -0.5441 -0.1257 0.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6181 -57.0465 -58.1391 2.3803 -0.0178 -1.4119

JOB |

Energies

Energy Value Units
SCF Done: -351.998168522 Eh
Zero-point correction 0.223009 Eh
Thermal correction to Energy 0.234513 Eh
Thermal correction to Enthalpy 0.235457 Eh
Thermal correction to Gibbs Free Energy 0.184646 Eh
Sum of electronic and zero-point Energies -351.775159 Eh
Sum of electronic and thermal Energies -351.763655 Eh
Sum of electronic and thermal Enthalpies -351.762711 Eh
Sum of electronic and thermal Free Energies -351.813522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1767 -0.5385 -0.1459 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6102 -56.9516 -58.2473 2.3786 0.0890 -1.3764

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