GENERAL INFO

Title: 000050873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.569669371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7337 1.3913 1.6727 2.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3192 -76.2445 -80.9346 -1.8500 -9.6009 0.7609

JOB |

Energies

Energy Value Units
SCF Done: -574.569705597 Eh
Zero-point correction 0.247028 Eh
Thermal correction to Energy 0.260980 Eh
Thermal correction to Enthalpy 0.261924 Eh
Thermal correction to Gibbs Free Energy 0.204793 Eh
Sum of electronic and zero-point Energies -574.322678 Eh
Sum of electronic and thermal Energies -574.308725 Eh
Sum of electronic and thermal Enthalpies -574.307781 Eh
Sum of electronic and thermal Free Energies -574.364913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7659 1.5080 1.5322 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9544 -76.2067 -81.3109 -2.0972 -8.7291 0.3326

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