GENERAL INFO

Title: 000104857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.04651749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6037 -4.1584 0.4797 4.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8272 -145.6979 -140.7542 29.4634 -1.9231 3.9408

JOB |

Energies

Energy Value Units
SCF Done: -1002.04651372 Eh
Zero-point correction 0.407582 Eh
Thermal correction to Energy 0.432985 Eh
Thermal correction to Enthalpy 0.433930 Eh
Thermal correction to Gibbs Free Energy 0.350633 Eh
Sum of electronic and zero-point Energies -1001.638931 Eh
Sum of electronic and thermal Energies -1001.613528 Eh
Sum of electronic and thermal Enthalpies -1001.612584 Eh
Sum of electronic and thermal Free Energies -1001.695880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6119 -4.1510 0.5146 4.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7192 -146.0623 -140.8389 29.4099 -2.2006 4.0800

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