GENERAL INFO

Title: 000153353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.22699913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8897 0.5727 1.8743 5.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6194 -132.2260 -145.1232 1.9367 -13.6462 -9.9645

JOB |

Energies

Energy Value Units
SCF Done: -1003.22701740 Eh
Zero-point correction 0.437994 Eh
Thermal correction to Energy 0.459331 Eh
Thermal correction to Enthalpy 0.460275 Eh
Thermal correction to Gibbs Free Energy 0.390494 Eh
Sum of electronic and zero-point Energies -1002.789023 Eh
Sum of electronic and thermal Energies -1002.767687 Eh
Sum of electronic and thermal Enthalpies -1002.766742 Eh
Sum of electronic and thermal Free Energies -1002.836523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8823 -0.5790 1.8880 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6906 -131.4161 -145.8813 1.7230 13.5977 9.7049

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