GENERAL INFO

Title: 000070837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -801.271465478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0550 -2.7568 0.9734 4.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4774 -99.9771 -95.6674 -1.0016 -11.1332 1.8629

JOB |

Energies

Energy Value Units
SCF Done: -801.271504112 Eh
Zero-point correction 0.198273 Eh
Thermal correction to Energy 0.212989 Eh
Thermal correction to Enthalpy 0.213933 Eh
Thermal correction to Gibbs Free Energy 0.156362 Eh
Sum of electronic and zero-point Energies -801.073231 Eh
Sum of electronic and thermal Energies -801.058515 Eh
Sum of electronic and thermal Enthalpies -801.057571 Eh
Sum of electronic and thermal Free Energies -801.115142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0423 -2.3127 1.8163 4.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7464 -98.8877 -98.4260 -8.2637 -4.1596 2.4910

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