GENERAL INFO

Title: 000225577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.171227448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6119 2.0518 0.7327 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5793 -84.8299 -84.7161 8.4070 -2.2671 -0.9816

JOB |

Energies

Energy Value Units
SCF Done: -578.171229770 Eh
Zero-point correction 0.311468 Eh
Thermal correction to Energy 0.327179 Eh
Thermal correction to Enthalpy 0.328123 Eh
Thermal correction to Gibbs Free Energy 0.269846 Eh
Sum of electronic and zero-point Energies -577.859761 Eh
Sum of electronic and thermal Energies -577.844051 Eh
Sum of electronic and thermal Enthalpies -577.843107 Eh
Sum of electronic and thermal Free Energies -577.901384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6344 2.1195 -0.4237 2.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6634 -84.9384 -85.1631 -8.0768 -2.4059 -0.0010

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