GENERAL INFO

Title: 000048670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.192515477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5893 2.4325 2.2553 6.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7202 -61.8675 -87.5226 -5.2993 -0.3020 -3.8070

JOB |

Energies

Energy Value Units
SCF Done: -688.192515342 Eh
Zero-point correction 0.268265 Eh
Thermal correction to Energy 0.284088 Eh
Thermal correction to Enthalpy 0.285032 Eh
Thermal correction to Gibbs Free Energy 0.225237 Eh
Sum of electronic and zero-point Energies -687.924250 Eh
Sum of electronic and thermal Energies -687.908428 Eh
Sum of electronic and thermal Enthalpies -687.907484 Eh
Sum of electronic and thermal Free Energies -687.967278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8432 -1.8968 -2.1304 5.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3769 -60.0764 -87.8755 8.0324 -1.4717 3.8484

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