GENERAL INFO

Title: 000186195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2
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: -689.798640287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5209 0.5771 -0.1302 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0488 -80.4969 -108.2533 -5.4426 -0.5877 2.8987

JOB |

Energies

Energy Value Units
SCF Done: -689.798643135 Eh
Zero-point correction 0.271944 Eh
Thermal correction to Energy 0.287674 Eh
Thermal correction to Enthalpy 0.288618 Eh
Thermal correction to Gibbs Free Energy 0.229033 Eh
Sum of electronic and zero-point Energies -689.526700 Eh
Sum of electronic and thermal Energies -689.510969 Eh
Sum of electronic and thermal Enthalpies -689.510025 Eh
Sum of electronic and thermal Free Energies -689.569610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 0.5558 0.1222 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1955 -80.3757 -108.2635 5.4635 -0.3897 -2.8833

Report data Creative Commons License
This HTML file Creative Commons License