GENERAL INFO

Title: 000075624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -842.478340632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9944 0.2834 -0.8879 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7912 -114.1030 -115.4457 -13.4829 -6.4898 -2.3857

JOB |

Energies

Energy Value Units
SCF Done: -842.478320839 Eh
Zero-point correction 0.324655 Eh
Thermal correction to Energy 0.343899 Eh
Thermal correction to Enthalpy 0.344843 Eh
Thermal correction to Gibbs Free Energy 0.274210 Eh
Sum of electronic and zero-point Energies -842.153665 Eh
Sum of electronic and thermal Energies -842.134422 Eh
Sum of electronic and thermal Enthalpies -842.133478 Eh
Sum of electronic and thermal Free Energies -842.204110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9859 0.3283 0.9014 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4360 -114.7753 -115.3574 13.4418 -6.1231 2.4693

Report data Creative Commons License
This HTML file Creative Commons License