GENERAL INFO

Title: 000106494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -781.502928928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7039 -1.5920 1.3158 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5537 -59.7037 -99.6418 -9.7425 0.5057 1.1387

JOB |

Energies

Energy Value Units
SCF Done: -781.502981658 Eh
Zero-point correction 0.288625 Eh
Thermal correction to Energy 0.307378 Eh
Thermal correction to Enthalpy 0.308322 Eh
Thermal correction to Gibbs Free Energy 0.241304 Eh
Sum of electronic and zero-point Energies -781.214356 Eh
Sum of electronic and thermal Energies -781.195604 Eh
Sum of electronic and thermal Enthalpies -781.194659 Eh
Sum of electronic and thermal Free Energies -781.261677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0453 1.4727 -0.0116 1.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8825 -62.7176 -100.1129 -9.1639 -0.0105 -0.0182

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