GENERAL INFO

Title: 000202631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -633.696852941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5057 0.9249 0.6952 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5841 -70.9011 -87.5262 -1.6364 2.4668 -3.9649

JOB |

Energies

Energy Value Units
SCF Done: -633.696858565 Eh
Zero-point correction 0.261396 Eh
Thermal correction to Energy 0.276857 Eh
Thermal correction to Enthalpy 0.277801 Eh
Thermal correction to Gibbs Free Energy 0.218329 Eh
Sum of electronic and zero-point Energies -633.435463 Eh
Sum of electronic and thermal Energies -633.420002 Eh
Sum of electronic and thermal Enthalpies -633.419058 Eh
Sum of electronic and thermal Free Energies -633.478529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4581 -0.8815 0.8383 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1931 -70.2811 -88.1039 -1.7776 -1.5996 2.0321

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