GENERAL INFO

Title: 000263918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O4
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: -1152.13882383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4889 0.5445 -2.3763 2.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3967 -143.7053 -156.1931 7.9440 3.6396 -5.8877

JOB |

Energies

Energy Value Units
SCF Done: -1152.13875959 Eh
Zero-point correction 0.400530 Eh
Thermal correction to Energy 0.425949 Eh
Thermal correction to Enthalpy 0.426893 Eh
Thermal correction to Gibbs Free Energy 0.341749 Eh
Sum of electronic and zero-point Energies -1151.738230 Eh
Sum of electronic and thermal Energies -1151.712811 Eh
Sum of electronic and thermal Enthalpies -1151.711867 Eh
Sum of electronic and thermal Free Energies -1151.797010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6596 -0.2749 2.3097 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2876 -142.1357 -155.8503 -8.4993 -3.0736 -6.2952

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