GENERAL INFO

Title: 000059488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37675
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: -574.570722461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 0.1847 0.4114 0.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2688 -70.6801 -81.7234 -9.1173 -7.0591 3.0978

JOB |

Energies

Energy Value Units
SCF Done: -574.570732418 Eh
Zero-point correction 0.245755 Eh
Thermal correction to Energy 0.259914 Eh
Thermal correction to Enthalpy 0.260858 Eh
Thermal correction to Gibbs Free Energy 0.204474 Eh
Sum of electronic and zero-point Energies -574.324977 Eh
Sum of electronic and thermal Energies -574.310818 Eh
Sum of electronic and thermal Enthalpies -574.309874 Eh
Sum of electronic and thermal Free Energies -574.366259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3752 -0.2313 -0.3900 0.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2752 -69.7731 -82.5160 10.0400 5.4266 1.4952

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