GENERAL INFO

Title: 000066410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39468
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: -928.129419731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1984 -1.1149 -1.6614 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5694 -121.7809 -135.0170 12.0080 -1.2671 -0.4055

JOB |

Energies

Energy Value Units
SCF Done: -928.129409777 Eh
Zero-point correction 0.434712 Eh
Thermal correction to Energy 0.455629 Eh
Thermal correction to Enthalpy 0.456573 Eh
Thermal correction to Gibbs Free Energy 0.386417 Eh
Sum of electronic and zero-point Energies -927.694698 Eh
Sum of electronic and thermal Energies -927.673781 Eh
Sum of electronic and thermal Enthalpies -927.672837 Eh
Sum of electronic and thermal Free Energies -927.742993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 1.1323 -1.6489 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5706 -121.7888 -134.9418 12.0911 1.0870 0.6098

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