GENERAL INFO

Title: 000013453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 3
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: -726.056882096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4727 -0.0270 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2335 -89.0333 -98.4616 0.0004 0.0017 -0.0739

JOB |

Energies

Energy Value Units
SCF Done: -726.056882198 Eh
Zero-point correction 0.192736 Eh
Thermal correction to Energy 0.206610 Eh
Thermal correction to Enthalpy 0.207554 Eh
Thermal correction to Gibbs Free Energy 0.149617 Eh
Sum of electronic and zero-point Energies -725.864146 Eh
Sum of electronic and thermal Energies -725.850273 Eh
Sum of electronic and thermal Enthalpies -725.849328 Eh
Sum of electronic and thermal Free Energies -725.907266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4728 0.0010 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2335 -89.0854 -98.4621 0.0000 -0.0001 0.0028

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