GENERAL INFO

Title: 000210803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -727.099059686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7958 -3.9307 -0.0392 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3514 -89.3175 -94.1471 1.7968 1.0705 2.2502

JOB |

Energies

Energy Value Units
SCF Done: -727.099037035 Eh
Zero-point correction 0.283289 Eh
Thermal correction to Energy 0.300703 Eh
Thermal correction to Enthalpy 0.301647 Eh
Thermal correction to Gibbs Free Energy 0.236390 Eh
Sum of electronic and zero-point Energies -726.815748 Eh
Sum of electronic and thermal Energies -726.798334 Eh
Sum of electronic and thermal Enthalpies -726.797390 Eh
Sum of electronic and thermal Free Energies -726.862647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1156 -3.8510 0.0764 4.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7272 -89.7773 -94.3403 3.5104 1.7017 2.1475

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