GENERAL INFO

Title: 000013829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9740
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: -499.649381369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 -4.4908 -0.4942 4.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3597 -80.0928 -67.9801 1.0733 0.0070 1.6573

JOB |

Energies

Energy Value Units
SCF Done: -499.649339784 Eh
Zero-point correction 0.253800 Eh
Thermal correction to Energy 0.267987 Eh
Thermal correction to Enthalpy 0.268932 Eh
Thermal correction to Gibbs Free Energy 0.211866 Eh
Sum of electronic and zero-point Energies -499.395540 Eh
Sum of electronic and thermal Energies -499.381352 Eh
Sum of electronic and thermal Enthalpies -499.380408 Eh
Sum of electronic and thermal Free Energies -499.437474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3987 -4.3806 -1.0415 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5127 -80.5251 -67.7882 1.8250 0.0919 0.0308

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