GENERAL INFO

Title: 000068108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 O 2
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: -496.375220275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5128 3.8161 -0.0093 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1204 -59.1318 -65.9817 -9.5830 0.0235 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -496.375212667 Eh
Zero-point correction 0.124534 Eh
Thermal correction to Energy 0.132419 Eh
Thermal correction to Enthalpy 0.133364 Eh
Thermal correction to Gibbs Free Energy 0.091728 Eh
Sum of electronic and zero-point Energies -496.250679 Eh
Sum of electronic and thermal Energies -496.242793 Eh
Sum of electronic and thermal Enthalpies -496.241849 Eh
Sum of electronic and thermal Free Energies -496.283485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4849 -3.8416 -0.0074 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7971 -59.2162 -65.9816 -9.4628 -0.0205 -0.0268

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