GENERAL INFO

Title: 000292386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O4
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: -1030.79368322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3462 -10.7760 0.9581 11.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8683 -141.4277 -125.2794 -16.4236 -0.4431 -5.0121

JOB |

Energies

Energy Value Units
SCF Done: -1030.79366048 Eh
Zero-point correction 0.255680 Eh
Thermal correction to Energy 0.273903 Eh
Thermal correction to Enthalpy 0.274847 Eh
Thermal correction to Gibbs Free Energy 0.209103 Eh
Sum of electronic and zero-point Energies -1030.537980 Eh
Sum of electronic and thermal Energies -1030.519757 Eh
Sum of electronic and thermal Enthalpies -1030.518813 Eh
Sum of electronic and thermal Free Energies -1030.584557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8910 8.5776 0.2799 11.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7247 -128.7562 -125.7990 -17.4488 3.2136 5.7948

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