GENERAL INFO

Title: 000260637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.100939723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -6.3134 1.0919 6.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0197 -108.0435 -92.0037 4.4454 -0.0489 2.1053

JOB |

Energies

Energy Value Units
SCF Done: -726.100953056 Eh
Zero-point correction 0.194136 Eh
Thermal correction to Energy 0.207622 Eh
Thermal correction to Enthalpy 0.208566 Eh
Thermal correction to Gibbs Free Energy 0.153722 Eh
Sum of electronic and zero-point Energies -725.906817 Eh
Sum of electronic and thermal Energies -725.893331 Eh
Sum of electronic and thermal Enthalpies -725.892387 Eh
Sum of electronic and thermal Free Energies -725.947231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 -6.3665 0.0769 6.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5680 -108.4748 -91.7586 -0.1392 0.3428 -0.7431

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