GENERAL INFO

Title: 000175272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107178
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: -423.601137892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2377 1.2745 2.1466 2.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8393 -57.7616 -62.4140 4.9498 8.0475 -3.7576

JOB |

Energies

Energy Value Units
SCF Done: -423.601153149 Eh
Zero-point correction 0.161491 Eh
Thermal correction to Energy 0.171393 Eh
Thermal correction to Enthalpy 0.172337 Eh
Thermal correction to Gibbs Free Energy 0.124596 Eh
Sum of electronic and zero-point Energies -423.439662 Eh
Sum of electronic and thermal Energies -423.429760 Eh
Sum of electronic and thermal Enthalpies -423.428816 Eh
Sum of electronic and thermal Free Energies -423.476557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 1.6161 1.9034 2.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0269 -57.0056 -62.8176 6.6241 6.5903 -3.9294

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