GENERAL INFO

Title: 000081670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 3
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: -766.491188370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6178 0.6238 1.2416 1.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1814 -105.5564 -90.8908 1.4726 -0.7440 -7.9006

JOB |

Energies

Energy Value Units
SCF Done: -766.491013250 Eh
Zero-point correction 0.330899 Eh
Thermal correction to Energy 0.347021 Eh
Thermal correction to Enthalpy 0.347965 Eh
Thermal correction to Gibbs Free Energy 0.284311 Eh
Sum of electronic and zero-point Energies -766.160114 Eh
Sum of electronic and thermal Energies -766.143993 Eh
Sum of electronic and thermal Enthalpies -766.143048 Eh
Sum of electronic and thermal Free Energies -766.206702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6256 -0.3666 1.3370 1.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2674 -101.6104 -94.7261 1.0283 -0.1417 10.2178

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