GENERAL INFO

Title: 000282891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O2
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: -999.478108839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8852 2.9079 0.8423 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6017 -127.0296 -148.4988 -16.4095 33.2572 2.9828

JOB |

Energies

Energy Value Units
SCF Done: -999.478103680 Eh
Zero-point correction 0.442705 Eh
Thermal correction to Energy 0.463746 Eh
Thermal correction to Enthalpy 0.464690 Eh
Thermal correction to Gibbs Free Energy 0.394288 Eh
Sum of electronic and zero-point Energies -999.035398 Eh
Sum of electronic and thermal Energies -999.014358 Eh
Sum of electronic and thermal Enthalpies -999.013413 Eh
Sum of electronic and thermal Free Energies -999.083816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8684 -2.9084 -0.8580 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0276 -127.5036 -148.8360 17.1779 -33.2909 3.4552

Report data Creative Commons License
This HTML file Creative Commons License