GENERAL INFO

Title: 000136068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69931
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: -422.395987873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1755 1.4706 -0.0001 1.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1559 -53.4708 -62.8061 -1.7997 0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -422.395985728 Eh
Zero-point correction 0.142660 Eh
Thermal correction to Energy 0.150186 Eh
Thermal correction to Enthalpy 0.151130 Eh
Thermal correction to Gibbs Free Energy 0.110352 Eh
Sum of electronic and zero-point Energies -422.253326 Eh
Sum of electronic and thermal Energies -422.245800 Eh
Sum of electronic and thermal Enthalpies -422.244856 Eh
Sum of electronic and thermal Free Energies -422.285633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1898 1.4688 -0.0001 1.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1332 -53.5379 -62.8061 -1.7081 0.0005 0.0009

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