GENERAL INFO

Title: 000029464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.897281233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 1.3505 -0.5658 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6681 -88.1292 -96.3008 -5.3143 3.8304 -6.1310

JOB |

Energies

Energy Value Units
SCF Done: -652.897286677 Eh
Zero-point correction 0.289717 Eh
Thermal correction to Energy 0.304248 Eh
Thermal correction to Enthalpy 0.305193 Eh
Thermal correction to Gibbs Free Energy 0.247967 Eh
Sum of electronic and zero-point Energies -652.607570 Eh
Sum of electronic and thermal Energies -652.593038 Eh
Sum of electronic and thermal Enthalpies -652.592094 Eh
Sum of electronic and thermal Free Energies -652.649319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1757 -1.2146 -0.8126 1.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7693 -90.0579 -94.2227 -5.0934 -4.2632 7.2365

Report data Creative Commons License
This HTML file Creative Commons License