GENERAL INFO

Title: 000001767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 2
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: -929.246292270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 3.8029 -3.7255 5.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4235 -134.0595 -135.3643 12.1582 -19.1107 9.5795

JOB |

Energies

Energy Value Units
SCF Done: -929.246299198 Eh
Zero-point correction 0.448426 Eh
Thermal correction to Energy 0.472986 Eh
Thermal correction to Enthalpy 0.473930 Eh
Thermal correction to Gibbs Free Energy 0.390723 Eh
Sum of electronic and zero-point Energies -928.797874 Eh
Sum of electronic and thermal Energies -928.773313 Eh
Sum of electronic and thermal Enthalpies -928.772369 Eh
Sum of electronic and thermal Free Energies -928.855576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5704 -3.6692 3.8194 5.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7839 -130.2289 -136.3068 -12.0411 20.3614 7.1102

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