GENERAL INFO

Title: 000270045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O6
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: -1220.30110254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2323 -2.3634 0.8564 5.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3736 -146.6076 -146.6558 15.2967 0.0522 1.5029

JOB |

Energies

Energy Value Units
SCF Done: -1220.30109973 Eh
Zero-point correction 0.294498 Eh
Thermal correction to Energy 0.314061 Eh
Thermal correction to Enthalpy 0.315005 Eh
Thermal correction to Gibbs Free Energy 0.245622 Eh
Sum of electronic and zero-point Energies -1220.006601 Eh
Sum of electronic and thermal Energies -1219.987039 Eh
Sum of electronic and thermal Enthalpies -1219.986095 Eh
Sum of electronic and thermal Free Energies -1220.055477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2515 -2.4505 0.3373 5.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0783 -147.0046 -146.4843 15.2438 0.9894 0.6346

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