GENERAL INFO

Title: 000291361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2
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: -807.484327995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0026 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7213 -106.4274 -130.2050 -3.0969 -0.0147 1.2661

JOB |

Energies

Energy Value Units
SCF Done: -807.484336863 Eh
Zero-point correction 0.353987 Eh
Thermal correction to Energy 0.374457 Eh
Thermal correction to Enthalpy 0.375401 Eh
Thermal correction to Gibbs Free Energy 0.303084 Eh
Sum of electronic and zero-point Energies -807.130350 Eh
Sum of electronic and thermal Energies -807.109880 Eh
Sum of electronic and thermal Enthalpies -807.108936 Eh
Sum of electronic and thermal Free Energies -807.181253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6789 -106.4003 -130.2723 -2.7201 0.0960 0.0163

Report data Creative Commons License
This HTML file Creative Commons License