GENERAL INFO

Title: 000081338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.785270470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 3.8485 0.2782 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6172 -64.8885 -67.1671 6.0538 0.0514 -0.7035

JOB |

Energies

Energy Value Units
SCF Done: -498.785270967 Eh
Zero-point correction 0.166055 Eh
Thermal correction to Energy 0.176569 Eh
Thermal correction to Enthalpy 0.177513 Eh
Thermal correction to Gibbs Free Energy 0.129757 Eh
Sum of electronic and zero-point Energies -498.619216 Eh
Sum of electronic and thermal Energies -498.608702 Eh
Sum of electronic and thermal Enthalpies -498.607758 Eh
Sum of electronic and thermal Free Energies -498.655514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9698 -3.8711 0.0046 4.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4421 -64.8841 -67.1024 5.9204 -0.0061 -0.0018

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