GENERAL INFO

Title: 000180363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109553
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: -633.705827550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 -1.8026 -0.9874 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0045 -81.1981 -85.4220 9.2804 0.1114 -1.4882

JOB |

Energies

Energy Value Units
SCF Done: -633.705749750 Eh
Zero-point correction 0.263753 Eh
Thermal correction to Energy 0.277648 Eh
Thermal correction to Enthalpy 0.278593 Eh
Thermal correction to Gibbs Free Energy 0.223183 Eh
Sum of electronic and zero-point Energies -633.441997 Eh
Sum of electronic and thermal Energies -633.428101 Eh
Sum of electronic and thermal Enthalpies -633.427157 Eh
Sum of electronic and thermal Free Energies -633.482567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8762 -1.7472 1.1574 2.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3652 -81.7041 -85.7962 -9.1671 1.2886 1.0652

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