GENERAL INFO

Title: 000102892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83988
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: -689.060650523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2622 0.1633 -1.9099 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1153 -114.3254 -88.2083 -6.4295 2.1600 -1.9704

JOB |

Energies

Energy Value Units
SCF Done: -689.060663461 Eh
Zero-point correction 0.281450 Eh
Thermal correction to Energy 0.296463 Eh
Thermal correction to Enthalpy 0.297407 Eh
Thermal correction to Gibbs Free Energy 0.238660 Eh
Sum of electronic and zero-point Energies -688.779213 Eh
Sum of electronic and thermal Energies -688.764201 Eh
Sum of electronic and thermal Enthalpies -688.763257 Eh
Sum of electronic and thermal Free Energies -688.822004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2747 -0.1350 1.9106 1.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6432 -113.8381 -88.3539 7.7654 -2.2794 -2.0041

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