GENERAL INFO

Title: 000003264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1154.57081128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1645 -1.1810 -2.4863 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6940 -157.2563 -154.8388 9.8898 -3.3736 -7.0780

JOB |

Energies

Energy Value Units
SCF Done: -1154.57083688 Eh
Zero-point correction 0.452888 Eh
Thermal correction to Energy 0.478195 Eh
Thermal correction to Enthalpy 0.479139 Eh
Thermal correction to Gibbs Free Energy 0.394991 Eh
Sum of electronic and zero-point Energies -1154.117949 Eh
Sum of electronic and thermal Energies -1154.092642 Eh
Sum of electronic and thermal Enthalpies -1154.091698 Eh
Sum of electronic and thermal Free Energies -1154.175846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 -0.0042 2.7098 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4383 -150.5150 -160.8096 -10.5522 -0.5758 -5.6344

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