GENERAL INFO

Title: 000018271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.823651370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4370 2.1864 -0.1208 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7677 -76.2712 -85.9216 5.8585 1.2820 1.7243

JOB |

Energies

Energy Value Units
SCF Done: -597.823639201 Eh
Zero-point correction 0.286265 Eh
Thermal correction to Energy 0.301553 Eh
Thermal correction to Enthalpy 0.302497 Eh
Thermal correction to Gibbs Free Energy 0.242574 Eh
Sum of electronic and zero-point Energies -597.537374 Eh
Sum of electronic and thermal Energies -597.522086 Eh
Sum of electronic and thermal Enthalpies -597.521142 Eh
Sum of electronic and thermal Free Energies -597.581065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4060 2.1915 -0.1362 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6828 -76.7422 -85.9807 6.4011 1.2327 1.5022

Report data Creative Commons License
This HTML file Creative Commons License