GENERAL INFO

Title: 000173880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.045153335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 2.4484 -0.0004 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7975 -60.2290 -105.2207 -1.3256 0.0114 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -705.045159729 Eh
Zero-point correction 0.254077 Eh
Thermal correction to Energy 0.268156 Eh
Thermal correction to Enthalpy 0.269100 Eh
Thermal correction to Gibbs Free Energy 0.214410 Eh
Sum of electronic and zero-point Energies -704.791083 Eh
Sum of electronic and thermal Energies -704.777004 Eh
Sum of electronic and thermal Enthalpies -704.776060 Eh
Sum of electronic and thermal Free Energies -704.830749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8305 2.2036 -0.0001 2.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8217 -60.4773 -105.2207 -0.7800 0.0113 0.0032

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