GENERAL INFO

Title: 000021530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14326
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: -1003.26554304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7814 -3.5598 2.3867 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2153 -142.5084 -140.6018 -7.9526 -8.7901 -4.4140

JOB |

Energies

Energy Value Units
SCF Done: -1003.26549869 Eh
Zero-point correction 0.438173 Eh
Thermal correction to Energy 0.459722 Eh
Thermal correction to Enthalpy 0.460666 Eh
Thermal correction to Gibbs Free Energy 0.390257 Eh
Sum of electronic and zero-point Energies -1002.827326 Eh
Sum of electronic and thermal Energies -1002.805777 Eh
Sum of electronic and thermal Enthalpies -1002.804833 Eh
Sum of electronic and thermal Free Energies -1002.875242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8010 3.5865 -2.3061 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9876 -142.3648 -140.9349 7.5823 9.3435 -4.5601

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