GENERAL INFO

Title: 000046109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.324234619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 -2.9805 1.8288 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8503 -91.8397 -105.0765 -8.1638 6.4358 -0.4451

JOB |

Energies

Energy Value Units
SCF Done: -766.324250807 Eh
Zero-point correction 0.310905 Eh
Thermal correction to Energy 0.329686 Eh
Thermal correction to Enthalpy 0.330630 Eh
Thermal correction to Gibbs Free Energy 0.262603 Eh
Sum of electronic and zero-point Energies -766.013346 Eh
Sum of electronic and thermal Energies -765.994565 Eh
Sum of electronic and thermal Enthalpies -765.993621 Eh
Sum of electronic and thermal Free Energies -766.061647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4096 -2.9912 -1.8599 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1369 -92.4723 -103.8402 7.9340 7.1640 0.9851

Report data Creative Commons License
This HTML file Creative Commons License