GENERAL INFO

Title: 000011096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -481.276508100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9178 -1.6932 0.0001 3.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7402 -63.3093 -62.8887 3.3111 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -481.276423975 Eh
Zero-point correction 0.227348 Eh
Thermal correction to Energy 0.237269 Eh
Thermal correction to Enthalpy 0.238213 Eh
Thermal correction to Gibbs Free Energy 0.192917 Eh
Sum of electronic and zero-point Energies -481.049076 Eh
Sum of electronic and thermal Energies -481.039155 Eh
Sum of electronic and thermal Enthalpies -481.038211 Eh
Sum of electronic and thermal Free Energies -481.083507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3659 -0.2272 -0.0001 3.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8617 -64.2827 -62.8896 5.3776 0.0005 -0.0001

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