GENERAL INFO

Title: 000009308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.176802989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0165 -0.5134 0.7087 6.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0788 -68.7604 -65.0519 2.6485 1.6152 -0.2399

JOB |

Energies

Energy Value Units
SCF Done: -559.176798496 Eh
Zero-point correction 0.287209 Eh
Thermal correction to Energy 0.301203 Eh
Thermal correction to Enthalpy 0.302147 Eh
Thermal correction to Gibbs Free Energy 0.247465 Eh
Sum of electronic and zero-point Energies -558.889589 Eh
Sum of electronic and thermal Energies -558.875596 Eh
Sum of electronic and thermal Enthalpies -558.874652 Eh
Sum of electronic and thermal Free Energies -558.929334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7446 0.3250 -0.7643 5.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7951 -68.7279 -65.0506 -3.1810 -1.4702 0.3199

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