GENERAL INFO

Title: 000033673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21711
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: -557.646024933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1454 -2.4146 -0.2823 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5528 -78.4409 -71.8851 3.4446 -2.4478 -0.8001

JOB |

Energies

Energy Value Units
SCF Done: -557.645997817 Eh
Zero-point correction 0.253383 Eh
Thermal correction to Energy 0.266257 Eh
Thermal correction to Enthalpy 0.267201 Eh
Thermal correction to Gibbs Free Energy 0.213320 Eh
Sum of electronic and zero-point Energies -557.392615 Eh
Sum of electronic and thermal Energies -557.379741 Eh
Sum of electronic and thermal Enthalpies -557.378797 Eh
Sum of electronic and thermal Free Energies -557.432678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0561 -2.4646 -0.1831 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1599 -78.9151 -71.9686 2.8465 -2.3833 -0.4139

Report data Creative Commons License
This HTML file Creative Commons License