GENERAL INFO

Title: 000143706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -497.467236661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9399 -2.2802 -0.0037 5.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7316 -60.0066 -63.5489 6.2085 0.0104 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -497.467221016 Eh
Zero-point correction 0.144029 Eh
Thermal correction to Energy 0.152896 Eh
Thermal correction to Enthalpy 0.153840 Eh
Thermal correction to Gibbs Free Energy 0.110316 Eh
Sum of electronic and zero-point Energies -497.323192 Eh
Sum of electronic and thermal Energies -497.314325 Eh
Sum of electronic and thermal Enthalpies -497.313381 Eh
Sum of electronic and thermal Free Energies -497.356905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8581 2.4499 -0.0009 5.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7297 -60.3577 -63.5491 6.6874 -0.0029 -0.0017

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