GENERAL INFO

Title: 000078713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51946
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: -705.770861911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4041 0.3640 0.0992 4.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7249 -88.6126 -107.1373 1.6011 1.0281 0.3623

JOB |

Energies

Energy Value Units
SCF Done: -705.770928595 Eh
Zero-point correction 0.257555 Eh
Thermal correction to Energy 0.273676 Eh
Thermal correction to Enthalpy 0.274620 Eh
Thermal correction to Gibbs Free Energy 0.213097 Eh
Sum of electronic and zero-point Energies -705.513374 Eh
Sum of electronic and thermal Energies -705.497253 Eh
Sum of electronic and thermal Enthalpies -705.496309 Eh
Sum of electronic and thermal Free Energies -705.557832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3706 -0.6615 0.0014 4.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5665 -88.2637 -107.1675 -3.4819 0.0068 0.0026

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