GENERAL INFO

Title: 000182890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 O 3
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: -1120.98007676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 1.3148 0.4254 1.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9466 -152.9934 -155.0122 -2.3212 -4.1168 2.1460

JOB |

Energies

Energy Value Units
SCF Done: -1120.98001828 Eh
Zero-point correction 0.513765 Eh
Thermal correction to Energy 0.543424 Eh
Thermal correction to Enthalpy 0.544368 Eh
Thermal correction to Gibbs Free Energy 0.448226 Eh
Sum of electronic and zero-point Energies -1120.466254 Eh
Sum of electronic and thermal Energies -1120.436594 Eh
Sum of electronic and thermal Enthalpies -1120.435650 Eh
Sum of electronic and thermal Free Energies -1120.531792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 -1.3968 0.1265 1.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6946 -152.9178 -156.0700 2.6827 3.5440 1.0103

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