GENERAL INFO

Title: 000053247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33475
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: -574.581898875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9030 -0.4067 0.0841 0.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4853 -82.0060 -75.5899 9.3731 9.4531 0.3130

JOB |

Energies

Energy Value Units
SCF Done: -574.581878044 Eh
Zero-point correction 0.246155 Eh
Thermal correction to Energy 0.260200 Eh
Thermal correction to Enthalpy 0.261144 Eh
Thermal correction to Gibbs Free Energy 0.204867 Eh
Sum of electronic and zero-point Energies -574.335723 Eh
Sum of electronic and thermal Energies -574.321679 Eh
Sum of electronic and thermal Enthalpies -574.320734 Eh
Sum of electronic and thermal Free Energies -574.377011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8976 0.3237 0.2784 0.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0301 -80.4375 -77.3890 12.5729 -3.6753 -2.8753

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