GENERAL INFO

Title: 000041645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27274
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: -668.219118166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0525 3.1947 0.6314 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4905 -81.8621 -92.8817 7.7637 4.7515 -2.1287

JOB |

Energies

Energy Value Units
SCF Done: -668.219118608 Eh
Zero-point correction 0.201784 Eh
Thermal correction to Energy 0.214836 Eh
Thermal correction to Enthalpy 0.215780 Eh
Thermal correction to Gibbs Free Energy 0.159898 Eh
Sum of electronic and zero-point Energies -668.017334 Eh
Sum of electronic and thermal Energies -668.004283 Eh
Sum of electronic and thermal Enthalpies -668.003338 Eh
Sum of electronic and thermal Free Energies -668.059221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5861 3.2476 -0.9076 3.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3641 -83.0907 -93.2623 -4.7421 4.7350 1.9126

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