GENERAL INFO

Title: 000257064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O
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: -577.048278545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3684 3.8316 1.0303 5.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3319 -85.9741 -75.6541 12.0931 1.0544 -4.6263

JOB |

Energies

Energy Value Units
SCF Done: -577.048357358 Eh
Zero-point correction 0.293146 Eh
Thermal correction to Energy 0.307960 Eh
Thermal correction to Enthalpy 0.308904 Eh
Thermal correction to Gibbs Free Energy 0.251376 Eh
Sum of electronic and zero-point Energies -576.755211 Eh
Sum of electronic and thermal Energies -576.740397 Eh
Sum of electronic and thermal Enthalpies -576.739453 Eh
Sum of electronic and thermal Free Energies -576.796981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1343 4.0428 0.9574 5.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6525 -87.7279 -75.4436 13.0654 0.7337 -4.4955

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