GENERAL INFO

Title: 000005011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -667.734658697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1944 1.7856 -0.6271 2.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4294 -84.8079 -98.8924 -0.7376 3.5704 2.8997

JOB |

Energies

Energy Value Units
SCF Done: -667.734692019 Eh
Zero-point correction 0.257698 Eh
Thermal correction to Energy 0.270619 Eh
Thermal correction to Enthalpy 0.271563 Eh
Thermal correction to Gibbs Free Energy 0.217252 Eh
Sum of electronic and zero-point Energies -667.476995 Eh
Sum of electronic and thermal Energies -667.464073 Eh
Sum of electronic and thermal Enthalpies -667.463129 Eh
Sum of electronic and thermal Free Energies -667.517440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1835 1.6338 -0.9790 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4730 -84.2562 -99.2406 0.2284 3.9976 0.4282

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