GENERAL INFO

Title: 000094549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.623208707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2154 -1.5925 0.0388 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3233 -88.8075 -73.2164 -15.4268 1.5230 2.1046

JOB |

Energies

Energy Value Units
SCF Done: -574.623157185 Eh
Zero-point correction 0.249222 Eh
Thermal correction to Energy 0.261506 Eh
Thermal correction to Enthalpy 0.262451 Eh
Thermal correction to Gibbs Free Energy 0.209654 Eh
Sum of electronic and zero-point Energies -574.373936 Eh
Sum of electronic and thermal Energies -574.361651 Eh
Sum of electronic and thermal Enthalpies -574.360707 Eh
Sum of electronic and thermal Free Energies -574.413503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2481 1.5079 0.2298 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7753 -87.8654 -73.6451 -15.3499 -2.8163 -3.3709

Report data Creative Commons License
This HTML file Creative Commons License