GENERAL INFO

Title: 000031001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20453
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: -654.499300939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.0025 -0.0146 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1029 -90.4021 -88.1187 -29.4662 2.7046 -3.5599

JOB |

Energies

Energy Value Units
SCF Done: -654.499265800 Eh
Zero-point correction 0.338961 Eh
Thermal correction to Energy 0.358011 Eh
Thermal correction to Enthalpy 0.358955 Eh
Thermal correction to Gibbs Free Energy 0.288372 Eh
Sum of electronic and zero-point Energies -654.160305 Eh
Sum of electronic and thermal Energies -654.141255 Eh
Sum of electronic and thermal Enthalpies -654.140310 Eh
Sum of electronic and thermal Free Energies -654.210894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0032 0.0145 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9014 -90.2436 -88.4791 29.5384 1.2467 3.6112

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