GENERAL INFO

Title: 000073757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43784
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: -1070.07120806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0004 0.0004 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1503 -131.2731 -145.3495 13.0735 0.0781 -0.1084

JOB |

Energies

Energy Value Units
SCF Done: -1070.07123548 Eh
Zero-point correction 0.283981 Eh
Thermal correction to Energy 0.303854 Eh
Thermal correction to Enthalpy 0.304798 Eh
Thermal correction to Gibbs Free Energy 0.231143 Eh
Sum of electronic and zero-point Energies -1069.787254 Eh
Sum of electronic and thermal Energies -1069.767382 Eh
Sum of electronic and thermal Enthalpies -1069.766438 Eh
Sum of electronic and thermal Free Energies -1069.840092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0004 0.0004 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4771 -130.9464 -145.3494 13.4411 -0.0703 0.1248

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