GENERAL INFO

Title: 000018204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -500.835689286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.1933 0.0043 0.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2987 -71.2165 -70.7138 0.0078 -4.3892 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -500.835681789 Eh
Zero-point correction 0.276606 Eh
Thermal correction to Energy 0.291718 Eh
Thermal correction to Enthalpy 0.292662 Eh
Thermal correction to Gibbs Free Energy 0.232007 Eh
Sum of electronic and zero-point Energies -500.559076 Eh
Sum of electronic and thermal Energies -500.543964 Eh
Sum of electronic and thermal Enthalpies -500.543019 Eh
Sum of electronic and thermal Free Energies -500.603674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.1934 -0.0040 0.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9951 -71.2259 -71.0178 -0.0124 4.0389 -0.0008

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