GENERAL INFO

Title: 000130521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76660
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: -1193.73356888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2858 1.6445 2.3087 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0371 -163.0010 -158.4023 20.7328 13.1336 0.8241

JOB |

Energies

Energy Value Units
SCF Done: -1193.73357182 Eh
Zero-point correction 0.477619 Eh
Thermal correction to Energy 0.504889 Eh
Thermal correction to Enthalpy 0.505833 Eh
Thermal correction to Gibbs Free Energy 0.419414 Eh
Sum of electronic and zero-point Energies -1193.255953 Eh
Sum of electronic and thermal Energies -1193.228683 Eh
Sum of electronic and thermal Enthalpies -1193.227739 Eh
Sum of electronic and thermal Free Energies -1193.314158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2989 1.5238 -2.3828 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3791 -163.9035 -158.0345 -19.8044 14.3407 -0.3269

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