GENERAL INFO

Title: 000186621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -367.096479961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8326 0.2234 0.4360 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0508 -50.6842 -50.3913 -1.5803 7.1078 0.3855

JOB |

Energies

Energy Value Units
SCF Done: -367.096479296 Eh
Zero-point correction 0.206696 Eh
Thermal correction to Energy 0.217644 Eh
Thermal correction to Enthalpy 0.218588 Eh
Thermal correction to Gibbs Free Energy 0.169639 Eh
Sum of electronic and zero-point Energies -366.889784 Eh
Sum of electronic and thermal Energies -366.878835 Eh
Sum of electronic and thermal Enthalpies -366.877891 Eh
Sum of electronic and thermal Free Energies -366.926840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 0.2688 0.4070 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1896 -50.6541 -50.1643 -1.0947 6.8543 0.2009

Report data Creative Commons License
This HTML file Creative Commons License