GENERAL INFO

Title: 000110911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.393001579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8809 0.3682 0.2789 1.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3861 -58.6649 -63.9403 0.9629 -2.2672 -1.1033

JOB |

Energies

Energy Value Units
SCF Done: -444.392999350 Eh
Zero-point correction 0.242327 Eh
Thermal correction to Energy 0.253353 Eh
Thermal correction to Enthalpy 0.254297 Eh
Thermal correction to Gibbs Free Energy 0.205825 Eh
Sum of electronic and zero-point Energies -444.150672 Eh
Sum of electronic and thermal Energies -444.139646 Eh
Sum of electronic and thermal Enthalpies -444.138702 Eh
Sum of electronic and thermal Free Energies -444.187174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8834 0.3551 -0.2794 1.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5823 -58.6871 -63.8764 -0.8163 -2.2635 1.2093

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