GENERAL INFO

Title: 000134108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67971
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: -1154.44234615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3375 0.6792 -2.3623 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0339 -151.2316 -146.3107 6.1723 11.4920 -1.6665

JOB |

Energies

Energy Value Units
SCF Done: -1154.44231171 Eh
Zero-point correction 0.445893 Eh
Thermal correction to Energy 0.474624 Eh
Thermal correction to Enthalpy 0.475568 Eh
Thermal correction to Gibbs Free Energy 0.384936 Eh
Sum of electronic and zero-point Energies -1153.996418 Eh
Sum of electronic and thermal Energies -1153.967688 Eh
Sum of electronic and thermal Enthalpies -1153.966744 Eh
Sum of electronic and thermal Free Energies -1154.057376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 -2.2216 1.0506 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9481 -147.1213 -150.7764 -12.3868 -4.0797 -2.2675

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