GENERAL INFO

Title: 000003279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -654.502103367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 3.7190 0.0043 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5981 -81.1795 -87.7065 -0.0097 7.9875 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -654.502099130 Eh
Zero-point correction 0.338709 Eh
Thermal correction to Energy 0.357241 Eh
Thermal correction to Enthalpy 0.358185 Eh
Thermal correction to Gibbs Free Energy 0.291013 Eh
Sum of electronic and zero-point Energies -654.163390 Eh
Sum of electronic and thermal Energies -654.144859 Eh
Sum of electronic and thermal Enthalpies -654.143914 Eh
Sum of electronic and thermal Free Energies -654.211086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -3.7190 -0.0006 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4027 -81.2716 -87.9015 -0.0029 -8.3651 0.0002

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