GENERAL INFO

Title: 000043037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 2
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: -668.167761698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8795 -0.9137 -1.9301 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2424 -81.9549 -90.0087 -14.2387 0.7460 0.5982

JOB |

Energies

Energy Value Units
SCF Done: -668.167768281 Eh
Zero-point correction 0.199958 Eh
Thermal correction to Energy 0.213499 Eh
Thermal correction to Enthalpy 0.214443 Eh
Thermal correction to Gibbs Free Energy 0.159860 Eh
Sum of electronic and zero-point Energies -667.967811 Eh
Sum of electronic and thermal Energies -667.954269 Eh
Sum of electronic and thermal Enthalpies -667.953325 Eh
Sum of electronic and thermal Free Energies -668.007908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9266 -0.7478 1.8562 6.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4427 -82.7594 -89.9916 14.8182 0.9373 -0.4849

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