GENERAL INFO

Title: 000085956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -558.581354579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 1.1428 -1.1112 1.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8315 -73.3546 -81.6302 0.8011 -7.5891 5.0637

JOB |

Energies

Energy Value Units
SCF Done: -558.581388523 Eh
Zero-point correction 0.258205 Eh
Thermal correction to Energy 0.271936 Eh
Thermal correction to Enthalpy 0.272880 Eh
Thermal correction to Gibbs Free Energy 0.217458 Eh
Sum of electronic and zero-point Energies -558.323183 Eh
Sum of electronic and thermal Energies -558.309453 Eh
Sum of electronic and thermal Enthalpies -558.308509 Eh
Sum of electronic and thermal Free Energies -558.363930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0642 1.0351 -1.2159 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2900 -72.5482 -82.9819 -0.0525 -7.5064 4.3054

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