GENERAL INFO

Title: 000179091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110330
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: -633.708077933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 -0.7087 0.8737 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0605 -80.9699 -86.0314 -5.7888 5.2816 -1.6799

JOB |

Energies

Energy Value Units
SCF Done: -633.708085981 Eh
Zero-point correction 0.260634 Eh
Thermal correction to Energy 0.276092 Eh
Thermal correction to Enthalpy 0.277036 Eh
Thermal correction to Gibbs Free Energy 0.217772 Eh
Sum of electronic and zero-point Energies -633.447452 Eh
Sum of electronic and thermal Energies -633.431994 Eh
Sum of electronic and thermal Enthalpies -633.431050 Eh
Sum of electronic and thermal Free Energies -633.490314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3295 0.9082 0.8112 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3237 -80.0342 -86.3004 -6.8725 -4.7209 1.3859

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