GENERAL INFO

Title: 000081729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52768
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: -654.498382301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0022 -2.1509 2.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4738 -89.3011 -87.9818 -19.1131 -0.0204 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -654.498382932 Eh
Zero-point correction 0.338852 Eh
Thermal correction to Energy 0.358187 Eh
Thermal correction to Enthalpy 0.359131 Eh
Thermal correction to Gibbs Free Energy 0.287895 Eh
Sum of electronic and zero-point Energies -654.159531 Eh
Sum of electronic and thermal Energies -654.140196 Eh
Sum of electronic and thermal Enthalpies -654.139252 Eh
Sum of electronic and thermal Free Energies -654.210488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 2.1509 2.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2677 -89.5074 -88.0951 18.9938 -0.0058 0.0001

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