GENERAL INFO

Title: 000069133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42653
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: -498.750649779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5607 2.0809 0.5212 4.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8088 -59.2924 -67.7196 10.9338 0.6148 -1.1431

JOB |

Energies

Energy Value Units
SCF Done: -498.750679230 Eh
Zero-point correction 0.166464 Eh
Thermal correction to Energy 0.177049 Eh
Thermal correction to Enthalpy 0.177994 Eh
Thermal correction to Gibbs Free Energy 0.127933 Eh
Sum of electronic and zero-point Energies -498.584215 Eh
Sum of electronic and thermal Energies -498.573630 Eh
Sum of electronic and thermal Enthalpies -498.572686 Eh
Sum of electronic and thermal Free Energies -498.622747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4521 -2.3083 0.1915 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8870 -60.4241 -67.4793 10.4227 -0.0580 0.5996

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