GENERAL INFO

Title: 000298767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.22521023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6707 -1.1354 3.7765 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5318 -136.1191 -143.9866 3.8123 -3.3605 -4.6395

JOB |

Energies

Energy Value Units
SCF Done: -1003.22498717 Eh
Zero-point correction 0.434302 Eh
Thermal correction to Energy 0.457657 Eh
Thermal correction to Enthalpy 0.458601 Eh
Thermal correction to Gibbs Free Energy 0.382679 Eh
Sum of electronic and zero-point Energies -1002.790685 Eh
Sum of electronic and thermal Energies -1002.767330 Eh
Sum of electronic and thermal Enthalpies -1002.766386 Eh
Sum of electronic and thermal Free Energies -1002.842308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5264 -0.6638 -3.9461 4.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1679 -137.1702 -143.2393 -3.3042 -3.8223 5.2498

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