GENERAL INFO

Title: 000008690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8537
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: -726.134224374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 -0.1154 1.0236 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1877 -97.8198 -91.8951 2.3735 -3.3244 -0.9357

JOB |

Energies

Energy Value Units
SCF Done: -726.134231658 Eh
Zero-point correction 0.194908 Eh
Thermal correction to Energy 0.208229 Eh
Thermal correction to Enthalpy 0.209173 Eh
Thermal correction to Gibbs Free Energy 0.152988 Eh
Sum of electronic and zero-point Energies -725.939323 Eh
Sum of electronic and thermal Energies -725.926003 Eh
Sum of electronic and thermal Enthalpies -725.925059 Eh
Sum of electronic and thermal Free Energies -725.981244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5656 1.0078 0.0071 1.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4959 -91.3490 -98.0464 5.0940 -0.0256 -0.0004

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