GENERAL INFO

Title: 000011394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -593.102604283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 -3.6762 -0.0104 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3306 -72.6201 -87.2261 14.7458 0.0407 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -593.102625238 Eh
Zero-point correction 0.198401 Eh
Thermal correction to Energy 0.209403 Eh
Thermal correction to Enthalpy 0.210347 Eh
Thermal correction to Gibbs Free Energy 0.161067 Eh
Sum of electronic and zero-point Energies -592.904224 Eh
Sum of electronic and thermal Energies -592.893222 Eh
Sum of electronic and thermal Enthalpies -592.892278 Eh
Sum of electronic and thermal Free Energies -592.941559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2642 -3.6822 0.0109 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6662 -73.3154 -87.2266 -14.2627 0.0445 0.0079

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