GENERAL INFO

Title: 000223843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131476
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: -535.563369432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3077 -61.4519 -75.6126 -0.6653 -0.0033 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -535.563369433 Eh
Zero-point correction 0.150476 Eh
Thermal correction to Energy 0.160272 Eh
Thermal correction to Enthalpy 0.161216 Eh
Thermal correction to Gibbs Free Energy 0.114085 Eh
Sum of electronic and zero-point Energies -535.412893 Eh
Sum of electronic and thermal Energies -535.403098 Eh
Sum of electronic and thermal Enthalpies -535.402154 Eh
Sum of electronic and thermal Free Energies -535.449284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3087 -61.4510 -75.6126 0.6730 0.0009 -0.0006

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