GENERAL INFO

Title: 000088939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56131
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: -422.412904077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6422 -1.3959 0.0000 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7275 -55.3850 -62.6262 1.3823 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -422.412919924 Eh
Zero-point correction 0.142210 Eh
Thermal correction to Energy 0.150083 Eh
Thermal correction to Enthalpy 0.151028 Eh
Thermal correction to Gibbs Free Energy 0.109812 Eh
Sum of electronic and zero-point Energies -422.270710 Eh
Sum of electronic and thermal Energies -422.262837 Eh
Sum of electronic and thermal Enthalpies -422.261892 Eh
Sum of electronic and thermal Free Energies -422.303108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7212 1.3568 0.0000 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6794 -55.5584 -62.6260 0.8454 0.0008 0.0004

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