GENERAL INFO

Title: 000074458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1
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: -423.571085218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7140 1.3814 -0.0968 1.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6685 -55.3355 -62.7468 -1.9418 -0.2132 2.0840

JOB |

Energies

Energy Value Units
SCF Done: -423.571103652 Eh
Zero-point correction 0.162549 Eh
Thermal correction to Energy 0.171885 Eh
Thermal correction to Enthalpy 0.172830 Eh
Thermal correction to Gibbs Free Energy 0.127304 Eh
Sum of electronic and zero-point Energies -423.408554 Eh
Sum of electronic and thermal Energies -423.399218 Eh
Sum of electronic and thermal Enthalpies -423.398274 Eh
Sum of electronic and thermal Free Energies -423.443799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 1.3595 0.2373 1.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7485 -55.0841 -63.0038 1.8306 0.3446 -1.2421

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