GENERAL INFO

Title: 000086869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30
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: -779.042943526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 -0.2220 -0.2133 0.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1671 -121.7067 -125.3801 -1.2286 1.9130 2.5932

JOB |

Energies

Energy Value Units
SCF Done: -779.042951235 Eh
Zero-point correction 0.447291 Eh
Thermal correction to Energy 0.467409 Eh
Thermal correction to Enthalpy 0.468353 Eh
Thermal correction to Gibbs Free Energy 0.400638 Eh
Sum of electronic and zero-point Energies -778.595660 Eh
Sum of electronic and thermal Energies -778.575542 Eh
Sum of electronic and thermal Enthalpies -778.574598 Eh
Sum of electronic and thermal Free Energies -778.642313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2415 -0.2193 0.2165 0.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1304 -121.8691 -125.2780 1.2544 1.8227 -2.6944

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