GENERAL INFO

Title: 000276124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172848
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: -1150.99335280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -0.8895 -0.1380 0.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5774 -117.0532 -155.7138 0.7805 -0.3090 2.8649

JOB |

Energies

Energy Value Units
SCF Done: -1150.99336011 Eh
Zero-point correction 0.382488 Eh
Thermal correction to Energy 0.406238 Eh
Thermal correction to Enthalpy 0.407183 Eh
Thermal correction to Gibbs Free Energy 0.327473 Eh
Sum of electronic and zero-point Energies -1150.610872 Eh
Sum of electronic and thermal Energies -1150.587122 Eh
Sum of electronic and thermal Enthalpies -1150.586177 Eh
Sum of electronic and thermal Free Energies -1150.665887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.8967 0.0743 0.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5796 -116.7741 -155.9291 -0.0179 -0.4744 -0.1278

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