GENERAL INFO

Title: 000262356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2
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: -612.929425261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4775 1.6445 -0.7572 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2654 -73.5220 -81.2050 -6.1564 1.5816 -2.5522

JOB |

Energies

Energy Value Units
SCF Done: -612.929420551 Eh
Zero-point correction 0.186935 Eh
Thermal correction to Energy 0.197720 Eh
Thermal correction to Enthalpy 0.198665 Eh
Thermal correction to Gibbs Free Energy 0.150210 Eh
Sum of electronic and zero-point Energies -612.742485 Eh
Sum of electronic and thermal Energies -612.731700 Eh
Sum of electronic and thermal Enthalpies -612.730756 Eh
Sum of electronic and thermal Free Energies -612.779210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5322 1.5816 0.6271 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5277 -72.9365 -81.2629 5.3102 0.9691 2.5584

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