GENERAL INFO

Title: 000123416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91389
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: -654.462908938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -0.1898 0.0047 0.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5014 -84.4075 -90.2286 -0.1094 1.1416 0.2825

JOB |

Energies

Energy Value Units
SCF Done: -654.462847883 Eh
Zero-point correction 0.335117 Eh
Thermal correction to Energy 0.354335 Eh
Thermal correction to Enthalpy 0.355279 Eh
Thermal correction to Gibbs Free Energy 0.286304 Eh
Sum of electronic and zero-point Energies -654.127731 Eh
Sum of electronic and thermal Energies -654.108513 Eh
Sum of electronic and thermal Enthalpies -654.107569 Eh
Sum of electronic and thermal Free Energies -654.176544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -0.0175 0.1895 0.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3936 -90.3518 -84.3553 -0.4824 -0.0598 -0.0291

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