GENERAL INFO

Title: 000251111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155313
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: -1193.81814377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 -2.3956 0.5275 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4348 -158.1808 -159.3764 -0.4353 -5.9532 0.3365

JOB |

Energies

Energy Value Units
SCF Done: -1193.81815697 Eh
Zero-point correction 0.480303 Eh
Thermal correction to Energy 0.506826 Eh
Thermal correction to Enthalpy 0.507770 Eh
Thermal correction to Gibbs Free Energy 0.422913 Eh
Sum of electronic and zero-point Energies -1193.337854 Eh
Sum of electronic and thermal Energies -1193.311331 Eh
Sum of electronic and thermal Enthalpies -1193.310387 Eh
Sum of electronic and thermal Free Energies -1193.395244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -2.4743 -0.0753 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3803 -158.1263 -159.1072 0.9992 -5.8670 0.3668

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