GENERAL INFO

Title: 000265821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166333
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: -1150.93999413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0046 2.3964 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0300 -158.2424 -144.2229 -11.0527 0.0199 0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1150.93997818 Eh
Zero-point correction 0.383969 Eh
Thermal correction to Energy 0.408882 Eh
Thermal correction to Enthalpy 0.409827 Eh
Thermal correction to Gibbs Free Energy 0.322980 Eh
Sum of electronic and zero-point Energies -1150.556009 Eh
Sum of electronic and thermal Energies -1150.531096 Eh
Sum of electronic and thermal Enthalpies -1150.530152 Eh
Sum of electronic and thermal Free Energies -1150.616998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3964 0.0033 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6943 -143.8708 -158.5779 -0.0074 -9.7884 0.0005

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