GENERAL INFO

Title: 000099992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -558.577075397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4412 0.9136 0.0488 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2221 -69.7532 -78.5449 -2.4623 -5.8166 6.8893

JOB |

Energies

Energy Value Units
SCF Done: -558.577025193 Eh
Zero-point correction 0.258450 Eh
Thermal correction to Energy 0.272524 Eh
Thermal correction to Enthalpy 0.273468 Eh
Thermal correction to Gibbs Free Energy 0.216015 Eh
Sum of electronic and zero-point Energies -558.318575 Eh
Sum of electronic and thermal Energies -558.304502 Eh
Sum of electronic and thermal Enthalpies -558.303557 Eh
Sum of electronic and thermal Free Energies -558.361010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4430 -0.9110 -0.0755 1.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4100 -70.3795 -77.5336 1.7865 5.6944 7.3244

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