GENERAL INFO

Title: 000118013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -761.475419694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3525 4.2629 -1.9928 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8162 -100.9852 -99.9096 4.7929 -3.2808 5.5279

JOB |

Energies

Energy Value Units
SCF Done: -761.475406942 Eh
Zero-point correction 0.220668 Eh
Thermal correction to Energy 0.236362 Eh
Thermal correction to Enthalpy 0.237306 Eh
Thermal correction to Gibbs Free Energy 0.174933 Eh
Sum of electronic and zero-point Energies -761.254739 Eh
Sum of electronic and thermal Energies -761.239045 Eh
Sum of electronic and thermal Enthalpies -761.238101 Eh
Sum of electronic and thermal Free Energies -761.300474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6267 3.8562 2.4314 5.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8672 -100.3168 -102.1230 -2.4542 -2.3679 -6.4715

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