GENERAL INFO

Title: 000228421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142353
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: -1150.89947350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6082 2.0283 1.4539 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0527 -131.0102 -150.1804 2.1271 4.5875 -4.5377

JOB |

Energies

Energy Value Units
SCF Done: -1150.89946105 Eh
Zero-point correction 0.383074 Eh
Thermal correction to Energy 0.407385 Eh
Thermal correction to Enthalpy 0.408329 Eh
Thermal correction to Gibbs Free Energy 0.328146 Eh
Sum of electronic and zero-point Energies -1150.516387 Eh
Sum of electronic and thermal Energies -1150.492076 Eh
Sum of electronic and thermal Enthalpies -1150.491132 Eh
Sum of electronic and thermal Free Energies -1150.571315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 1.9192 1.4800 2.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9616 -131.2736 -150.2371 1.7517 4.5182 -4.8836

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