GENERAL INFO

Title: 000122838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91756
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: -1070.04415258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6182 5.9287 -0.2535 6.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7124 -165.6971 -135.2158 7.0063 -2.5778 1.2023

JOB |

Energies

Energy Value Units
SCF Done: -1070.04415739 Eh
Zero-point correction 0.286132 Eh
Thermal correction to Energy 0.304800 Eh
Thermal correction to Enthalpy 0.305744 Eh
Thermal correction to Gibbs Free Energy 0.239910 Eh
Sum of electronic and zero-point Energies -1069.758025 Eh
Sum of electronic and thermal Energies -1069.739358 Eh
Sum of electronic and thermal Enthalpies -1069.738413 Eh
Sum of electronic and thermal Free Energies -1069.804247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7145 -5.8683 -0.2635 6.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9297 -166.4555 -135.2570 5.5888 2.4643 -1.4223

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