GENERAL INFO

Title: 000035162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26659
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: -667.741587823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2375 0.1125 0.1071 0.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5789 -91.6022 -90.3109 2.7020 -2.8660 2.8800

JOB |

Energies

Energy Value Units
SCF Done: -667.741506610 Eh
Zero-point correction 0.252111 Eh
Thermal correction to Energy 0.267395 Eh
Thermal correction to Enthalpy 0.268340 Eh
Thermal correction to Gibbs Free Energy 0.205494 Eh
Sum of electronic and zero-point Energies -667.489396 Eh
Sum of electronic and thermal Energies -667.474111 Eh
Sum of electronic and thermal Enthalpies -667.473167 Eh
Sum of electronic and thermal Free Energies -667.536012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2257 -0.0583 0.1613 0.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4260 -92.0258 -88.0646 4.0491 0.1911 0.4794

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