GENERAL INFO

Title: 000287469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O
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: -852.987384867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7019 -1.3702 0.0030 2.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9146 -122.2740 -133.1471 1.3297 0.1215 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -852.987386418 Eh
Zero-point correction 0.427688 Eh
Thermal correction to Energy 0.449909 Eh
Thermal correction to Enthalpy 0.450853 Eh
Thermal correction to Gibbs Free Energy 0.373399 Eh
Sum of electronic and zero-point Energies -852.559698 Eh
Sum of electronic and thermal Energies -852.537477 Eh
Sum of electronic and thermal Enthalpies -852.536533 Eh
Sum of electronic and thermal Free Energies -852.613987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7016 1.3706 0.0025 2.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4134 -122.2511 -133.1484 1.9210 -0.0044 -0.0123

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