GENERAL INFO

Title: 000159142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -706.250089561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3255 2.2154 -0.5386 4.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3555 -82.4009 -97.0253 -2.1428 1.7994 0.3598

JOB |

Energies

Energy Value Units
SCF Done: -706.250092732 Eh
Zero-point correction 0.208255 Eh
Thermal correction to Energy 0.221091 Eh
Thermal correction to Enthalpy 0.222035 Eh
Thermal correction to Gibbs Free Energy 0.169320 Eh
Sum of electronic and zero-point Energies -706.041837 Eh
Sum of electronic and thermal Energies -706.029002 Eh
Sum of electronic and thermal Enthalpies -706.028057 Eh
Sum of electronic and thermal Free Energies -706.080772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3209 2.2109 0.5918 4.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3961 -82.5461 -97.0048 2.2405 1.8909 -0.2668

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