GENERAL INFO

Title: 000148920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 4
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: -1149.80972436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0808 1.9144 -1.3438 2.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0597 -138.4499 -144.4029 -6.1864 1.7477 3.6424

JOB |

Energies

Energy Value Units
SCF Done: -1149.80972035 Eh
Zero-point correction 0.363285 Eh
Thermal correction to Energy 0.386413 Eh
Thermal correction to Enthalpy 0.387357 Eh
Thermal correction to Gibbs Free Energy 0.308218 Eh
Sum of electronic and zero-point Energies -1149.446435 Eh
Sum of electronic and thermal Energies -1149.423307 Eh
Sum of electronic and thermal Enthalpies -1149.422363 Eh
Sum of electronic and thermal Free Energies -1149.501502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 -2.1052 -1.1668 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3552 -140.3699 -143.8822 -7.1231 -0.4482 -3.9150

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