GENERAL INFO

Title: 000181973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 4
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: -1230.61244934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0382 4.6338 4.3796 6.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8952 -163.2087 -174.8719 -13.9232 10.8224 4.5872

JOB |

Energies

Energy Value Units
SCF Done: -1230.61249808 Eh
Zero-point correction 0.462299 Eh
Thermal correction to Energy 0.489209 Eh
Thermal correction to Enthalpy 0.490153 Eh
Thermal correction to Gibbs Free Energy 0.403563 Eh
Sum of electronic and zero-point Energies -1230.150199 Eh
Sum of electronic and thermal Energies -1230.123290 Eh
Sum of electronic and thermal Enthalpies -1230.122345 Eh
Sum of electronic and thermal Free Energies -1230.208936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3217 4.6681 -4.2648 6.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3574 -162.3850 -174.9679 14.9669 11.5408 -3.3073

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