GENERAL INFO

Title: 000254084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157695
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: -726.114129685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6587 -1.1105 0.0746 6.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9908 -93.2274 -94.8714 -15.7230 0.8364 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -726.114131424 Eh
Zero-point correction 0.194317 Eh
Thermal correction to Energy 0.207870 Eh
Thermal correction to Enthalpy 0.208814 Eh
Thermal correction to Gibbs Free Energy 0.152418 Eh
Sum of electronic and zero-point Energies -725.919814 Eh
Sum of electronic and thermal Energies -725.906262 Eh
Sum of electronic and thermal Enthalpies -725.905318 Eh
Sum of electronic and thermal Free Energies -725.961713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6440 1.1960 0.0021 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5840 -93.6864 -94.8706 -15.8025 0.0114 0.0026

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