GENERAL INFO

Title: 000130632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1152.08889371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4280 5.2986 -1.0612 7.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9445 -150.4102 -151.3625 -3.0146 -9.6303 1.8829

JOB |

Energies

Energy Value Units
SCF Done: -1152.08890805 Eh
Zero-point correction 0.403502 Eh
Thermal correction to Energy 0.429682 Eh
Thermal correction to Enthalpy 0.430626 Eh
Thermal correction to Gibbs Free Energy 0.346414 Eh
Sum of electronic and zero-point Energies -1151.685406 Eh
Sum of electronic and thermal Energies -1151.659226 Eh
Sum of electronic and thermal Enthalpies -1151.658282 Eh
Sum of electronic and thermal Free Energies -1151.742494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5705 4.9524 1.7622 7.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8400 -150.1265 -152.4253 4.2045 -10.2719 -2.1020

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