GENERAL INFO

Title: 000185149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -519.310773792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7063 -2.8387 0.1595 4.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1625 -68.3627 -74.6746 8.7251 2.5294 -0.0935

JOB |

Energies

Energy Value Units
SCF Done: -519.310751659 Eh
Zero-point correction 0.232452 Eh
Thermal correction to Energy 0.243531 Eh
Thermal correction to Enthalpy 0.244475 Eh
Thermal correction to Gibbs Free Energy 0.195419 Eh
Sum of electronic and zero-point Energies -519.078300 Eh
Sum of electronic and thermal Energies -519.067221 Eh
Sum of electronic and thermal Enthalpies -519.066276 Eh
Sum of electronic and thermal Free Energies -519.115333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7808 -2.7091 0.4286 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8375 -67.3960 -74.6194 8.0839 1.2226 0.9684

Report data Creative Commons License
This HTML file Creative Commons License