GENERAL INFO

Title: 000287629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O4
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: -1150.95725908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0083 0.1596 0.2527 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0623 -157.6494 -151.7806 26.8819 4.2375 -0.3133

JOB |

Energies

Energy Value Units
SCF Done: -1150.95731807 Eh
Zero-point correction 0.384608 Eh
Thermal correction to Energy 0.408504 Eh
Thermal correction to Enthalpy 0.409448 Eh
Thermal correction to Gibbs Free Energy 0.330704 Eh
Sum of electronic and zero-point Energies -1150.572710 Eh
Sum of electronic and thermal Energies -1150.548814 Eh
Sum of electronic and thermal Enthalpies -1150.547870 Eh
Sum of electronic and thermal Free Energies -1150.626614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0124 0.0595 -0.2467 3.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7622 -159.4487 -151.7852 -25.6505 3.8932 0.4107

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