GENERAL INFO

Title: 000226340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.607918887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9458 -2.0964 0.1432 4.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6849 -111.4794 -119.7710 -16.5204 9.8280 -2.0246

JOB |

Energies

Energy Value Units
SCF Done: -916.607955113 Eh
Zero-point correction 0.237764 Eh
Thermal correction to Energy 0.253998 Eh
Thermal correction to Enthalpy 0.254942 Eh
Thermal correction to Gibbs Free Energy 0.193352 Eh
Sum of electronic and zero-point Energies -916.370191 Eh
Sum of electronic and thermal Energies -916.353957 Eh
Sum of electronic and thermal Enthalpies -916.353013 Eh
Sum of electronic and thermal Free Energies -916.414603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0212 1.9066 0.4256 4.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7907 -110.2150 -120.4135 20.1564 -2.1385 1.2942

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