GENERAL INFO

Title: 000044064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -924.019436704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 1.1280 -0.2531 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2645 -131.7059 -127.7535 4.2779 3.3354 1.3844

JOB |

Energies

Energy Value Units
SCF Done: -924.019433489 Eh
Zero-point correction 0.417561 Eh
Thermal correction to Energy 0.439653 Eh
Thermal correction to Enthalpy 0.440597 Eh
Thermal correction to Gibbs Free Energy 0.363315 Eh
Sum of electronic and zero-point Energies -923.601872 Eh
Sum of electronic and thermal Energies -923.579780 Eh
Sum of electronic and thermal Enthalpies -923.578836 Eh
Sum of electronic and thermal Free Energies -923.656118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2150 1.0839 0.1115 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7092 -132.2825 -127.2358 -3.6972 3.5808 -1.1006

Report data Creative Commons License
This HTML file Creative Commons License