GENERAL INFO

Title: 000117274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -578.206989812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5638 -2.4451 -0.4988 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8780 -76.4635 -84.4090 1.2424 -2.1365 2.1628

JOB |

Energies

Energy Value Units
SCF Done: -578.206993571 Eh
Zero-point correction 0.312282 Eh
Thermal correction to Energy 0.327991 Eh
Thermal correction to Enthalpy 0.328936 Eh
Thermal correction to Gibbs Free Energy 0.272647 Eh
Sum of electronic and zero-point Energies -577.894711 Eh
Sum of electronic and thermal Energies -577.879002 Eh
Sum of electronic and thermal Enthalpies -577.878058 Eh
Sum of electronic and thermal Free Energies -577.934346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5631 -2.4416 0.5162 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9207 -76.5347 -84.4002 -1.3317 -2.1193 -2.1303

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