GENERAL INFO

Title: 000277196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O
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: -574.603928977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4769 -3.9736 0.7062 7.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9021 -80.5480 -75.1681 -5.9007 2.2126 2.5409

JOB |

Energies

Energy Value Units
SCF Done: -574.603938372 Eh
Zero-point correction 0.241891 Eh
Thermal correction to Energy 0.257734 Eh
Thermal correction to Enthalpy 0.258678 Eh
Thermal correction to Gibbs Free Energy 0.197622 Eh
Sum of electronic and zero-point Energies -574.362047 Eh
Sum of electronic and thermal Energies -574.346205 Eh
Sum of electronic and thermal Enthalpies -574.345261 Eh
Sum of electronic and thermal Free Energies -574.406316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4120 -4.1097 0.4865 7.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1470 -81.8832 -74.8955 -7.3365 2.3954 2.4240

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