GENERAL INFO

Title: 000278086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32
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: -780.244774380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5390 -0.1848 0.0725 0.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3517 -121.4322 -127.6809 1.0471 -0.7065 0.7726

JOB |

Energies

Energy Value Units
SCF Done: -780.244779517 Eh
Zero-point correction 0.467391 Eh
Thermal correction to Energy 0.490133 Eh
Thermal correction to Enthalpy 0.491077 Eh
Thermal correction to Gibbs Free Energy 0.412874 Eh
Sum of electronic and zero-point Energies -779.777388 Eh
Sum of electronic and thermal Energies -779.754647 Eh
Sum of electronic and thermal Enthalpies -779.753702 Eh
Sum of electronic and thermal Free Energies -779.831905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5392 -0.1860 -0.0671 0.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6483 -121.4576 -127.6474 -1.1151 -0.7112 -0.8527

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