GENERAL INFO

Title: 000238454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.403086675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -2.7643 -1.7256 3.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1559 -115.4272 -103.9759 -3.7994 2.9828 6.7429

JOB |

Energies

Energy Value Units
SCF Done: -730.403127292 Eh
Zero-point correction 0.333924 Eh
Thermal correction to Energy 0.352891 Eh
Thermal correction to Enthalpy 0.353835 Eh
Thermal correction to Gibbs Free Energy 0.284449 Eh
Sum of electronic and zero-point Energies -730.069203 Eh
Sum of electronic and thermal Energies -730.050236 Eh
Sum of electronic and thermal Enthalpies -730.049292 Eh
Sum of electronic and thermal Free Energies -730.118678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1234 -2.5231 -1.7364 3.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8438 -117.1649 -103.6899 -1.6516 2.4257 6.4214

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