GENERAL INFO

Title: 000233637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O4
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: -839.308883747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8091 -0.0496 -1.8957 2.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1330 -106.6012 -100.1138 -2.5737 4.4936 -1.7004

JOB |

Energies

Energy Value Units
SCF Done: -839.308905806 Eh
Zero-point correction 0.205368 Eh
Thermal correction to Energy 0.219891 Eh
Thermal correction to Enthalpy 0.220835 Eh
Thermal correction to Gibbs Free Energy 0.161717 Eh
Sum of electronic and zero-point Energies -839.103538 Eh
Sum of electronic and thermal Energies -839.089015 Eh
Sum of electronic and thermal Enthalpies -839.088071 Eh
Sum of electronic and thermal Free Energies -839.147189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 1.8404 0.4269 2.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9671 -99.5119 -106.9928 4.9269 -1.8210 -0.2805

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