GENERAL INFO

Title: 000248592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N2O
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: -1040.82965930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6962 0.4271 -1.5157 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5660 -150.4890 -147.6827 -20.8546 -10.4313 3.1176

JOB |

Energies

Energy Value Units
SCF Done: -1040.82967192 Eh
Zero-point correction 0.499565 Eh
Thermal correction to Energy 0.522511 Eh
Thermal correction to Enthalpy 0.523455 Eh
Thermal correction to Gibbs Free Energy 0.448714 Eh
Sum of electronic and zero-point Energies -1040.330106 Eh
Sum of electronic and thermal Energies -1040.307161 Eh
Sum of electronic and thermal Enthalpies -1040.306217 Eh
Sum of electronic and thermal Free Energies -1040.380958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6991 0.4523 -1.5050 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1543 -151.1039 -147.7635 -21.4363 -10.5951 2.7882

Report data Creative Commons License
This HTML file Creative Commons License