GENERAL INFO

Title: 000019454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15552
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: -929.322840660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0225 -0.6848 -0.1442 6.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7716 -128.5798 -134.3075 -0.9134 13.7811 0.1364

JOB |

Energies

Energy Value Units
SCF Done: -929.322836787 Eh
Zero-point correction 0.456874 Eh
Thermal correction to Energy 0.478082 Eh
Thermal correction to Enthalpy 0.479026 Eh
Thermal correction to Gibbs Free Energy 0.408872 Eh
Sum of electronic and zero-point Energies -928.865963 Eh
Sum of electronic and thermal Energies -928.844755 Eh
Sum of electronic and thermal Enthalpies -928.843810 Eh
Sum of electronic and thermal Free Energies -928.913965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0262 -0.6594 -0.1128 6.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8649 -128.5850 -134.4702 -0.9485 13.9760 0.1208

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