GENERAL INFO

Title: 000289391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O4
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: -1193.77549523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0950 0.1840 -1.3089 3.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0542 -167.4794 -156.5284 -1.0751 -11.5182 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -1193.77543968 Eh
Zero-point correction 0.476326 Eh
Thermal correction to Energy 0.504582 Eh
Thermal correction to Enthalpy 0.505526 Eh
Thermal correction to Gibbs Free Energy 0.414350 Eh
Sum of electronic and zero-point Energies -1193.299113 Eh
Sum of electronic and thermal Energies -1193.270858 Eh
Sum of electronic and thermal Enthalpies -1193.269914 Eh
Sum of electronic and thermal Free Energies -1193.361090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9593 0.8317 1.3702 3.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7824 -162.9224 -163.4156 9.8316 9.0475 4.2127

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