GENERAL INFO

Title: 000270652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172684
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: -1003.20972704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3479 -5.0843 3.5516 6.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9679 -154.9755 -136.8420 -12.9811 1.1504 10.9221

JOB |

Energies

Energy Value Units
SCF Done: -1003.20976113 Eh
Zero-point correction 0.436338 Eh
Thermal correction to Energy 0.459036 Eh
Thermal correction to Enthalpy 0.459980 Eh
Thermal correction to Gibbs Free Energy 0.385929 Eh
Sum of electronic and zero-point Energies -1002.773423 Eh
Sum of electronic and thermal Energies -1002.750725 Eh
Sum of electronic and thermal Enthalpies -1002.749781 Eh
Sum of electronic and thermal Free Energies -1002.823832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2192 -5.1470 3.5077 6.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5162 -155.4104 -136.5531 -13.0408 0.9232 10.7015

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