GENERAL INFO

Title: 000225478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O2
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: -929.309934130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8405 -1.2222 0.6023 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2344 -125.7517 -133.6109 4.3283 13.3805 -0.1592

JOB |

Energies

Energy Value Units
SCF Done: -929.309937899 Eh
Zero-point correction 0.456456 Eh
Thermal correction to Energy 0.477848 Eh
Thermal correction to Enthalpy 0.478792 Eh
Thermal correction to Gibbs Free Energy 0.408107 Eh
Sum of electronic and zero-point Energies -928.853482 Eh
Sum of electronic and thermal Energies -928.832090 Eh
Sum of electronic and thermal Enthalpies -928.831146 Eh
Sum of electronic and thermal Free Energies -928.901830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -1.2172 0.5929 2.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3171 -125.8166 -133.6781 4.4114 13.5458 -0.1258

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