GENERAL INFO

Title: 000163672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 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: -854.861788750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4443 -3.1924 0.7624 3.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1070 -122.0979 -111.2498 -7.0927 0.6378 6.6402

JOB |

Energies

Energy Value Units
SCF Done: -854.861787982 Eh
Zero-point correction 0.242631 Eh
Thermal correction to Energy 0.260780 Eh
Thermal correction to Enthalpy 0.261724 Eh
Thermal correction to Gibbs Free Energy 0.193629 Eh
Sum of electronic and zero-point Energies -854.619157 Eh
Sum of electronic and thermal Energies -854.601008 Eh
Sum of electronic and thermal Enthalpies -854.600064 Eh
Sum of electronic and thermal Free Energies -854.668159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -3.1779 0.8561 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7040 -121.8358 -111.6865 -5.5214 0.6249 7.0045

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