GENERAL INFO

Title: 000108063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 1
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: -460.424406952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1161 0.8572 -2.1073 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4805 -55.6407 -69.6391 2.9416 -6.2314 4.2854

JOB |

Energies

Energy Value Units
SCF Done: -460.424412863 Eh
Zero-point correction 0.148156 Eh
Thermal correction to Energy 0.156000 Eh
Thermal correction to Enthalpy 0.156944 Eh
Thermal correction to Gibbs Free Energy 0.115631 Eh
Sum of electronic and zero-point Energies -460.276257 Eh
Sum of electronic and thermal Energies -460.268413 Eh
Sum of electronic and thermal Enthalpies -460.267469 Eh
Sum of electronic and thermal Free Energies -460.308782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0896 0.7912 -2.1466 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2429 -55.4222 -70.0151 2.6652 -6.1253 3.8434

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