GENERAL INFO

Title: 000259404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2
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: -535.573246705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1482 -1.2654 0.0923 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1720 -67.4400 -72.0177 8.3836 0.1526 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -535.573246843 Eh
Zero-point correction 0.148626 Eh
Thermal correction to Energy 0.160168 Eh
Thermal correction to Enthalpy 0.161112 Eh
Thermal correction to Gibbs Free Energy 0.107839 Eh
Sum of electronic and zero-point Energies -535.424621 Eh
Sum of electronic and thermal Energies -535.413079 Eh
Sum of electronic and thermal Enthalpies -535.412134 Eh
Sum of electronic and thermal Free Energies -535.465408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1388 1.2975 0.0680 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9252 -67.6128 -72.0184 8.3652 -0.3284 0.0197

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