GENERAL INFO

Title: 000184361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 1
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: -686.455416811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4153 0.7921 0.0119 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3860 -90.0253 -96.1097 -12.4683 -0.7585 0.4577

JOB |

Energies

Energy Value Units
SCF Done: -686.455416144 Eh
Zero-point correction 0.222891 Eh
Thermal correction to Energy 0.235113 Eh
Thermal correction to Enthalpy 0.236057 Eh
Thermal correction to Gibbs Free Energy 0.184650 Eh
Sum of electronic and zero-point Energies -686.232525 Eh
Sum of electronic and thermal Energies -686.220304 Eh
Sum of electronic and thermal Enthalpies -686.219359 Eh
Sum of electronic and thermal Free Energies -686.270766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4256 0.7733 0.0154 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8133 -90.4071 -96.1064 -12.3668 -0.7784 0.4714

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