GENERAL INFO

Title: 000167869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -537.680509662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2285 1.6449 0.3779 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0582 -70.2245 -73.3932 0.8010 1.5139 1.5427

JOB |

Energies

Energy Value Units
SCF Done: -537.680556325 Eh
Zero-point correction 0.262506 Eh
Thermal correction to Energy 0.275396 Eh
Thermal correction to Enthalpy 0.276341 Eh
Thermal correction to Gibbs Free Energy 0.223197 Eh
Sum of electronic and zero-point Energies -537.418050 Eh
Sum of electronic and thermal Energies -537.405160 Eh
Sum of electronic and thermal Enthalpies -537.404216 Eh
Sum of electronic and thermal Free Energies -537.457359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2213 -1.6689 0.3129 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3093 -69.6976 -73.9385 -1.3667 -0.7439 0.2336

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