GENERAL INFO

Title: 000267373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165215
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: -535.616817903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9977 -0.7827 0.0007 7.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8364 -60.6107 -72.0279 -2.0948 0.0029 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -535.616816028 Eh
Zero-point correction 0.151952 Eh
Thermal correction to Energy 0.161427 Eh
Thermal correction to Enthalpy 0.162371 Eh
Thermal correction to Gibbs Free Energy 0.116291 Eh
Sum of electronic and zero-point Energies -535.464864 Eh
Sum of electronic and thermal Energies -535.455389 Eh
Sum of electronic and thermal Enthalpies -535.454445 Eh
Sum of electronic and thermal Free Energies -535.500525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9921 0.8307 0.0007 7.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0037 -60.6776 -72.0279 -2.3952 -0.0028 0.0003

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