GENERAL INFO

Title: 000093871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1193.77394354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9232 -1.1398 0.8340 2.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7672 -150.1384 -160.3330 -13.8567 25.2896 1.7691

JOB |

Energies

Energy Value Units
SCF Done: -1193.77395015 Eh
Zero-point correction 0.479593 Eh
Thermal correction to Energy 0.505860 Eh
Thermal correction to Enthalpy 0.506805 Eh
Thermal correction to Gibbs Free Energy 0.424252 Eh
Sum of electronic and zero-point Energies -1193.294357 Eh
Sum of electronic and thermal Energies -1193.268090 Eh
Sum of electronic and thermal Enthalpies -1193.267146 Eh
Sum of electronic and thermal Free Energies -1193.349698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9239 -1.1340 0.8399 2.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4773 -150.7333 -159.3511 -15.4244 23.6508 2.0756

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