GENERAL INFO

Title: 000116886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.537983494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7145 1.9298 0.6929 3.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1081 -119.0347 -112.3898 7.7492 3.9130 -4.1280

JOB |

Energies

Energy Value Units
SCF Done: -754.537957267 Eh
Zero-point correction 0.377330 Eh
Thermal correction to Energy 0.399035 Eh
Thermal correction to Enthalpy 0.399979 Eh
Thermal correction to Gibbs Free Energy 0.324096 Eh
Sum of electronic and zero-point Energies -754.160627 Eh
Sum of electronic and thermal Energies -754.138922 Eh
Sum of electronic and thermal Enthalpies -754.137978 Eh
Sum of electronic and thermal Free Energies -754.213862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5025 2.1874 -0.7201 3.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8831 -120.7576 -112.5440 -7.9696 3.6519 4.6975

Report data Creative Commons License
This HTML file Creative Commons License