GENERAL INFO

Title: 000040732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -515.775333895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3529 -0.9719 0.0001 5.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9875 -60.3687 -74.1457 12.8046 -0.0066 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -515.775318894 Eh
Zero-point correction 0.164339 Eh
Thermal correction to Energy 0.174228 Eh
Thermal correction to Enthalpy 0.175172 Eh
Thermal correction to Gibbs Free Energy 0.128869 Eh
Sum of electronic and zero-point Energies -515.610979 Eh
Sum of electronic and thermal Energies -515.601091 Eh
Sum of electronic and thermal Enthalpies -515.600147 Eh
Sum of electronic and thermal Free Energies -515.646450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3189 -1.1431 -0.0001 5.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5662 -61.2474 -74.1453 -13.0430 -0.0068 0.0017

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