GENERAL INFO

Title: 000219592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O6
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: -989.620122182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6072 2.7543 0.7224 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4606 -121.8652 -121.0021 1.8981 -14.4588 -0.3035

JOB |

Energies

Energy Value Units
SCF Done: -989.620125630 Eh
Zero-point correction 0.210739 Eh
Thermal correction to Energy 0.228075 Eh
Thermal correction to Enthalpy 0.229019 Eh
Thermal correction to Gibbs Free Energy 0.164321 Eh
Sum of electronic and zero-point Energies -989.409387 Eh
Sum of electronic and thermal Energies -989.392051 Eh
Sum of electronic and thermal Enthalpies -989.391107 Eh
Sum of electronic and thermal Free Energies -989.455805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5744 0.8769 2.7526 4.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4419 -119.0855 -122.6555 17.9679 -2.3731 -0.6520

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