GENERAL INFO

Title: 000121734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92293
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: -633.724795615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2529 -2.3401 2.7832 9.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2899 -73.0226 -87.2019 -7.2150 7.2767 0.1872

JOB |

Energies

Energy Value Units
SCF Done: -633.724811067 Eh
Zero-point correction 0.261086 Eh
Thermal correction to Energy 0.276615 Eh
Thermal correction to Enthalpy 0.277559 Eh
Thermal correction to Gibbs Free Energy 0.217243 Eh
Sum of electronic and zero-point Energies -633.463725 Eh
Sum of electronic and thermal Energies -633.448196 Eh
Sum of electronic and thermal Enthalpies -633.447252 Eh
Sum of electronic and thermal Free Energies -633.507568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1969 2.6043 2.7336 9.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1295 -73.5692 -87.3022 -9.1364 -7.6934 -1.1833

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