GENERAL INFO

Title: 000243892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O4
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: -1149.74666924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6291 1.1390 -3.5866 3.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6077 -143.5836 -145.0458 -7.8478 13.4162 -2.1057

JOB |

Energies

Energy Value Units
SCF Done: -1149.74665736 Eh
Zero-point correction 0.361822 Eh
Thermal correction to Energy 0.384952 Eh
Thermal correction to Enthalpy 0.385896 Eh
Thermal correction to Gibbs Free Energy 0.307907 Eh
Sum of electronic and zero-point Energies -1149.384836 Eh
Sum of electronic and thermal Energies -1149.361706 Eh
Sum of electronic and thermal Enthalpies -1149.360762 Eh
Sum of electronic and thermal Free Energies -1149.438750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 -1.3343 -3.4789 3.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9572 -144.3546 -146.2813 -7.9857 -12.2024 0.8199

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