GENERAL INFO

Title: 000287921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2
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: -497.468882447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2223 2.0969 0.6796 3.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8869 -65.0659 -60.9241 0.1215 -2.8382 0.2755

JOB |

Energies

Energy Value Units
SCF Done: -497.468879579 Eh
Zero-point correction 0.142754 Eh
Thermal correction to Energy 0.152924 Eh
Thermal correction to Enthalpy 0.153868 Eh
Thermal correction to Gibbs Free Energy 0.106572 Eh
Sum of electronic and zero-point Energies -497.326125 Eh
Sum of electronic and thermal Energies -497.315956 Eh
Sum of electronic and thermal Enthalpies -497.315011 Eh
Sum of electronic and thermal Free Energies -497.362308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6743 -1.3056 -0.9695 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9164 -60.9646 -63.8679 -3.2651 0.8026 -2.3417

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