GENERAL INFO

Title: 000140650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72537
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: -351.990955780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.1326 0.0465 0.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7143 -58.0724 -57.4422 -2.1850 1.4235 -0.2609

JOB |

Energies

Energy Value Units
SCF Done: -351.990964362 Eh
Zero-point correction 0.223299 Eh
Thermal correction to Energy 0.235345 Eh
Thermal correction to Enthalpy 0.236289 Eh
Thermal correction to Gibbs Free Energy 0.183249 Eh
Sum of electronic and zero-point Energies -351.767665 Eh
Sum of electronic and thermal Energies -351.755620 Eh
Sum of electronic and thermal Enthalpies -351.754675 Eh
Sum of electronic and thermal Free Energies -351.807715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 0.1319 -0.0481 0.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7109 -58.1711 -57.3784 2.0953 1.5325 0.3006

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