GENERAL INFO

Title: 000261287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2O2
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: -654.481913387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.0138 4.0974 4.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5383 -93.2639 -102.0117 8.6258 -0.0579 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -654.481861282 Eh
Zero-point correction 0.337380 Eh
Thermal correction to Energy 0.356250 Eh
Thermal correction to Enthalpy 0.357194 Eh
Thermal correction to Gibbs Free Energy 0.288023 Eh
Sum of electronic and zero-point Energies -654.144482 Eh
Sum of electronic and thermal Energies -654.125612 Eh
Sum of electronic and thermal Enthalpies -654.124668 Eh
Sum of electronic and thermal Free Energies -654.193838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -4.0971 -0.0016 4.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6378 -101.0333 -95.1671 -0.0117 5.9285 -0.0035

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