GENERAL INFO

Title: 000228579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O
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: -855.363482084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2282 1.4450 -1.1446 1.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6954 -132.0530 -129.8989 -4.3041 6.7143 1.1313

JOB |

Energies

Energy Value Units
SCF Done: -855.363464529 Eh
Zero-point correction 0.475481 Eh
Thermal correction to Energy 0.496095 Eh
Thermal correction to Enthalpy 0.497040 Eh
Thermal correction to Gibbs Free Energy 0.429181 Eh
Sum of electronic and zero-point Energies -854.887983 Eh
Sum of electronic and thermal Energies -854.867369 Eh
Sum of electronic and thermal Enthalpies -854.866425 Eh
Sum of electronic and thermal Free Energies -854.934284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2223 1.4435 -1.1476 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7277 -131.9940 -129.8978 -4.2702 6.6725 1.0758

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