GENERAL INFO

Title: 000198281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1080.35538901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0465 0.8658 -1.4241 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8919 -147.5779 -151.8410 3.5729 -10.8442 7.3818

JOB |

Energies

Energy Value Units
SCF Done: -1080.35538456 Eh
Zero-point correction 0.454199 Eh
Thermal correction to Energy 0.479786 Eh
Thermal correction to Enthalpy 0.480730 Eh
Thermal correction to Gibbs Free Energy 0.396436 Eh
Sum of electronic and zero-point Energies -1079.901186 Eh
Sum of electronic and thermal Energies -1079.875599 Eh
Sum of electronic and thermal Enthalpies -1079.874655 Eh
Sum of electronic and thermal Free Energies -1079.958948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0131 -0.7798 -1.4961 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3258 -146.6087 -153.1472 2.8842 10.6375 -7.3871

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