GENERAL INFO

Title: 000088611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -557.591764975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2979 -1.5188 0.4631 2.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1730 -76.9842 -75.4322 8.7739 3.4653 -2.0091

JOB |

Energies

Energy Value Units
SCF Done: -557.591756179 Eh
Zero-point correction 0.247348 Eh
Thermal correction to Energy 0.261484 Eh
Thermal correction to Enthalpy 0.262428 Eh
Thermal correction to Gibbs Free Energy 0.205385 Eh
Sum of electronic and zero-point Energies -557.344408 Eh
Sum of electronic and thermal Energies -557.330272 Eh
Sum of electronic and thermal Enthalpies -557.329328 Eh
Sum of electronic and thermal Free Energies -557.386371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2966 1.5386 0.3979 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2969 -77.0484 -75.6768 8.8033 -3.4502 2.1839

Report data Creative Commons License
This HTML file Creative Commons License