GENERAL INFO

Title: 000056723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -783.508381880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0745 1.8666 -0.5375 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1205 -102.4219 -113.2942 7.4523 15.1082 -3.7457

JOB |

Energies

Energy Value Units
SCF Done: -783.508338459 Eh
Zero-point correction 0.318634 Eh
Thermal correction to Energy 0.338535 Eh
Thermal correction to Enthalpy 0.339479 Eh
Thermal correction to Gibbs Free Energy 0.269430 Eh
Sum of electronic and zero-point Energies -783.189705 Eh
Sum of electronic and thermal Energies -783.169804 Eh
Sum of electronic and thermal Enthalpies -783.168860 Eh
Sum of electronic and thermal Free Energies -783.238908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0803 1.3522 1.3867 2.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9482 -103.9059 -108.0117 -13.9625 12.3895 3.5234

Report data Creative Commons License
This HTML file Creative Commons License