GENERAL INFO

Title: 000013028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -422.392740928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4428 2.8270 -0.1354 3.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9080 -55.3336 -62.9484 6.3679 -0.0649 -0.2341

JOB |

Energies

Energy Value Units
SCF Done: -422.392735655 Eh
Zero-point correction 0.140456 Eh
Thermal correction to Energy 0.149187 Eh
Thermal correction to Enthalpy 0.150131 Eh
Thermal correction to Gibbs Free Energy 0.105467 Eh
Sum of electronic and zero-point Energies -422.252279 Eh
Sum of electronic and thermal Energies -422.243548 Eh
Sum of electronic and thermal Enthalpies -422.242604 Eh
Sum of electronic and thermal Free Energies -422.287268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4366 -2.8326 0.0682 3.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7321 -55.3602 -62.9659 6.2067 -0.0910 0.1308

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