GENERAL INFO

Title: 000013763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.822580718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1946 -5.3927 -0.3328 13.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8716 -93.9508 -115.3273 -10.6595 -6.7637 -0.2573

JOB |

Energies

Energy Value Units
SCF Done: -797.822605143 Eh
Zero-point correction 0.491275 Eh
Thermal correction to Energy 0.515234 Eh
Thermal correction to Enthalpy 0.516178 Eh
Thermal correction to Gibbs Free Energy 0.433933 Eh
Sum of electronic and zero-point Energies -797.331331 Eh
Sum of electronic and thermal Energies -797.307371 Eh
Sum of electronic and thermal Enthalpies -797.306427 Eh
Sum of electronic and thermal Free Energies -797.388672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5725 -4.7886 0.0953 14.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5584 -95.1384 -115.3603 10.5003 -6.1448 1.0128

Report data Creative Commons License
This HTML file Creative Commons License