GENERAL INFO

Title: 000006778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1070.05879528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3270 0.5986 2.5837 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9325 -108.6917 -139.8171 3.6289 -0.7979 9.1026

JOB |

Energies

Energy Value Units
SCF Done: -1070.05878051 Eh
Zero-point correction 0.283317 Eh
Thermal correction to Energy 0.303272 Eh
Thermal correction to Enthalpy 0.304217 Eh
Thermal correction to Gibbs Free Energy 0.230041 Eh
Sum of electronic and zero-point Energies -1069.775464 Eh
Sum of electronic and thermal Energies -1069.755508 Eh
Sum of electronic and thermal Enthalpies -1069.754564 Eh
Sum of electronic and thermal Free Energies -1069.828739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 0.9274 2.0567 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0458 -107.2622 -139.7136 3.4946 -3.7761 6.3805

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