GENERAL INFO

Title: 000006053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -705.742098436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3676 0.1449 0.1397 5.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6440 -89.5461 -107.0018 0.4716 1.2985 1.1527

JOB |

Energies

Energy Value Units
SCF Done: -705.742075863 Eh
Zero-point correction 0.258477 Eh
Thermal correction to Energy 0.273991 Eh
Thermal correction to Enthalpy 0.274935 Eh
Thermal correction to Gibbs Free Energy 0.214267 Eh
Sum of electronic and zero-point Energies -705.483599 Eh
Sum of electronic and thermal Energies -705.468085 Eh
Sum of electronic and thermal Enthalpies -705.467141 Eh
Sum of electronic and thermal Free Energies -705.527809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3655 0.2547 0.0089 5.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3981 -89.4375 -107.1096 1.1205 0.0304 -0.0034

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