GENERAL INFO

Title: 000020121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 2
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: -574.765783923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 -5.3095 -1.6001 5.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9701 -86.3826 -75.8221 -0.2070 -0.0042 -4.5537

JOB |

Energies

Energy Value Units
SCF Done: -574.765781817 Eh
Zero-point correction 0.259652 Eh
Thermal correction to Energy 0.274756 Eh
Thermal correction to Enthalpy 0.275700 Eh
Thermal correction to Gibbs Free Energy 0.215035 Eh
Sum of electronic and zero-point Energies -574.506130 Eh
Sum of electronic and thermal Energies -574.491026 Eh
Sum of electronic and thermal Enthalpies -574.490082 Eh
Sum of electronic and thermal Free Energies -574.550747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.5455 0.0082 5.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9664 -88.4190 -74.1859 0.0123 0.0337 0.0139

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