GENERAL INFO

Title: 000061807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -689.009114152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2960 -5.3015 2.9733 6.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0564 -99.7069 -91.8798 4.0556 8.1475 5.5230

JOB |

Energies

Energy Value Units
SCF Done: -689.009050358 Eh
Zero-point correction 0.275239 Eh
Thermal correction to Energy 0.293379 Eh
Thermal correction to Enthalpy 0.294323 Eh
Thermal correction to Gibbs Free Energy 0.226033 Eh
Sum of electronic and zero-point Energies -688.733812 Eh
Sum of electronic and thermal Energies -688.715671 Eh
Sum of electronic and thermal Enthalpies -688.714727 Eh
Sum of electronic and thermal Free Energies -688.783017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3868 5.8872 1.4292 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5997 -100.9602 -89.7943 1.1011 -9.6805 -2.3831

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