GENERAL INFO

Title: 000107412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85052
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: -780.200220419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2264 0.4108 -0.2471 0.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4008 -126.4141 -124.6801 -1.1655 -0.2395 -0.1942

JOB |

Energies

Energy Value Units
SCF Done: -780.200176133 Eh
Zero-point correction 0.471361 Eh
Thermal correction to Energy 0.490364 Eh
Thermal correction to Enthalpy 0.491308 Eh
Thermal correction to Gibbs Free Energy 0.428028 Eh
Sum of electronic and zero-point Energies -779.728816 Eh
Sum of electronic and thermal Energies -779.709812 Eh
Sum of electronic and thermal Enthalpies -779.708868 Eh
Sum of electronic and thermal Free Energies -779.772148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 0.4126 -0.2518 0.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3976 -126.4547 -124.6768 -1.1939 -0.1984 -0.1727

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