GENERAL INFO

Title: 000115400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.716689207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5785 0.6314 0.7789 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2691 -47.9301 -50.0081 0.0022 2.5225 -1.1014

JOB |

Energies

Energy Value Units
SCF Done: -406.716668814 Eh
Zero-point correction 0.248082 Eh
Thermal correction to Energy 0.260039 Eh
Thermal correction to Enthalpy 0.260983 Eh
Thermal correction to Gibbs Free Energy 0.211627 Eh
Sum of electronic and zero-point Energies -406.468587 Eh
Sum of electronic and thermal Energies -406.456630 Eh
Sum of electronic and thermal Enthalpies -406.455686 Eh
Sum of electronic and thermal Free Energies -406.505041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5879 0.5958 0.9479 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9023 -47.5480 -50.6902 -0.5147 1.2772 -0.5249

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