GENERAL INFO

Title: 000017084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 2
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: -649.746802413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4044 0.1606 3.6258 5.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4179 -77.5654 -86.5953 0.1248 -5.2734 -3.0856

JOB |

Energies

Energy Value Units
SCF Done: -649.746803692 Eh
Zero-point correction 0.247742 Eh
Thermal correction to Energy 0.263840 Eh
Thermal correction to Enthalpy 0.264784 Eh
Thermal correction to Gibbs Free Energy 0.203301 Eh
Sum of electronic and zero-point Energies -649.499062 Eh
Sum of electronic and thermal Energies -649.482963 Eh
Sum of electronic and thermal Enthalpies -649.482019 Eh
Sum of electronic and thermal Free Energies -649.543503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7278 1.8980 2.5722 5.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0500 -78.9401 -86.4143 4.6601 3.3969 -4.6193

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