GENERAL INFO

Title: 000093314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -499.673453320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 -0.3353 -1.2228 2.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3506 -68.1571 -73.3873 0.8416 -5.0867 -0.6924

JOB |

Energies

Energy Value Units
SCF Done: -499.673451132 Eh
Zero-point correction 0.251667 Eh
Thermal correction to Energy 0.266112 Eh
Thermal correction to Enthalpy 0.267057 Eh
Thermal correction to Gibbs Free Energy 0.211191 Eh
Sum of electronic and zero-point Energies -499.421784 Eh
Sum of electronic and thermal Energies -499.407339 Eh
Sum of electronic and thermal Enthalpies -499.406394 Eh
Sum of electronic and thermal Free Energies -499.462260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2374 0.3004 1.2477 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9542 -68.4827 -73.4968 0.2591 4.9756 -0.9853

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