GENERAL INFO

Title: 000021235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2
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: -928.155054238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1830 1.5637 0.6784 1.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1613 -138.1007 -131.9981 -6.0912 -4.7350 -5.6503

JOB |

Energies

Energy Value Units
SCF Done: -928.155061708 Eh
Zero-point correction 0.433369 Eh
Thermal correction to Energy 0.455121 Eh
Thermal correction to Enthalpy 0.456066 Eh
Thermal correction to Gibbs Free Energy 0.383742 Eh
Sum of electronic and zero-point Energies -927.721693 Eh
Sum of electronic and thermal Energies -927.699940 Eh
Sum of electronic and thermal Enthalpies -927.698996 Eh
Sum of electronic and thermal Free Energies -927.771320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1372 1.5540 0.7112 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7725 -138.0554 -132.3170 -5.5858 -4.6225 -5.9128

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