GENERAL INFO

Title: 000293153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2
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: -808.750720999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.3070 -0.0005 2.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5614 -116.5351 -116.3671 -0.0027 -7.4600 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -808.750700040 Eh
Zero-point correction 0.373652 Eh
Thermal correction to Energy 0.396181 Eh
Thermal correction to Enthalpy 0.397125 Eh
Thermal correction to Gibbs Free Energy 0.324166 Eh
Sum of electronic and zero-point Energies -808.377049 Eh
Sum of electronic and thermal Energies -808.354519 Eh
Sum of electronic and thermal Enthalpies -808.353575 Eh
Sum of electronic and thermal Free Energies -808.426534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.3071 2.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2924 -116.6371 -116.6575 -7.1083 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License