GENERAL INFO

Title: 000163009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101094
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: -1003.22385193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0079 2.1810 -0.2148 5.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7104 -146.5846 -138.4666 -11.3291 3.7356 -6.2037

JOB |

Energies

Energy Value Units
SCF Done: -1003.22387099 Eh
Zero-point correction 0.429930 Eh
Thermal correction to Energy 0.456050 Eh
Thermal correction to Enthalpy 0.456994 Eh
Thermal correction to Gibbs Free Energy 0.371815 Eh
Sum of electronic and zero-point Energies -1002.793941 Eh
Sum of electronic and thermal Energies -1002.767821 Eh
Sum of electronic and thermal Enthalpies -1002.766877 Eh
Sum of electronic and thermal Free Energies -1002.852056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0181 -2.1613 -0.1474 5.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1882 -146.3124 -138.8645 -11.3681 -3.2712 6.3645

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