GENERAL INFO

Title: 000178793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32
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: -780.178200226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 0.6166 0.1638 0.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9071 -121.0028 -126.1198 -1.3929 0.0311 0.8621

JOB |

Energies

Energy Value Units
SCF Done: -780.178278122 Eh
Zero-point correction 0.465938 Eh
Thermal correction to Energy 0.488249 Eh
Thermal correction to Enthalpy 0.489193 Eh
Thermal correction to Gibbs Free Energy 0.413627 Eh
Sum of electronic and zero-point Energies -779.712340 Eh
Sum of electronic and thermal Energies -779.690029 Eh
Sum of electronic and thermal Enthalpies -779.689085 Eh
Sum of electronic and thermal Free Energies -779.764651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 0.6368 -0.1865 0.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8942 -121.0750 -126.1408 1.6711 -0.0678 -0.7214

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