GENERAL INFO

Title: 000067978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40786
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: -667.737088331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8406 -3.4434 0.3243 5.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8864 -88.6846 -92.8030 -20.8135 1.9852 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -667.737087435 Eh
Zero-point correction 0.255711 Eh
Thermal correction to Energy 0.270166 Eh
Thermal correction to Enthalpy 0.271110 Eh
Thermal correction to Gibbs Free Energy 0.212269 Eh
Sum of electronic and zero-point Energies -667.481377 Eh
Sum of electronic and thermal Energies -667.466921 Eh
Sum of electronic and thermal Enthalpies -667.465977 Eh
Sum of electronic and thermal Free Energies -667.524818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7894 3.4760 0.5215 5.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1055 -89.6926 -92.7572 -21.0839 -3.1713 0.4409

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