GENERAL INFO

Title: 000020953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14672
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: -557.537180723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0316 2.0814 -1.5877 5.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1072 -74.6722 -74.0420 7.6999 -4.9648 1.1794

JOB |

Energies

Energy Value Units
SCF Done: -557.537155677 Eh
Zero-point correction 0.247478 Eh
Thermal correction to Energy 0.262383 Eh
Thermal correction to Enthalpy 0.263328 Eh
Thermal correction to Gibbs Free Energy 0.202526 Eh
Sum of electronic and zero-point Energies -557.289677 Eh
Sum of electronic and thermal Energies -557.274772 Eh
Sum of electronic and thermal Enthalpies -557.273828 Eh
Sum of electronic and thermal Free Energies -557.334630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0044 2.5024 0.9287 5.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1635 -75.5025 -73.4344 -9.4037 -2.6415 -0.8400

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