GENERAL INFO

Title: 000223233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36N2O
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: -967.104803397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3382 -3.3162 1.3527 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3304 -127.6665 -145.1983 9.8706 -3.1291 -0.5653

JOB |

Energies

Energy Value Units
SCF Done: -967.104713093 Eh
Zero-point correction 0.521720 Eh
Thermal correction to Energy 0.549123 Eh
Thermal correction to Enthalpy 0.550067 Eh
Thermal correction to Gibbs Free Energy 0.465031 Eh
Sum of electronic and zero-point Energies -966.582993 Eh
Sum of electronic and thermal Energies -966.555590 Eh
Sum of electronic and thermal Enthalpies -966.554646 Eh
Sum of electronic and thermal Free Energies -966.639682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6542 -3.1811 1.3278 3.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4000 -129.7209 -145.3226 10.7956 -3.0034 -0.0206

Report data Creative Commons License
This HTML file Creative Commons License