GENERAL INFO

Title: 000028957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.896784177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4496 -3.0737 1.0500 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8144 -93.3547 -92.4447 -2.1498 6.3130 3.4076

JOB |

Energies

Energy Value Units
SCF Done: -651.896735820 Eh
Zero-point correction 0.280206 Eh
Thermal correction to Energy 0.295717 Eh
Thermal correction to Enthalpy 0.296661 Eh
Thermal correction to Gibbs Free Energy 0.235094 Eh
Sum of electronic and zero-point Energies -651.616530 Eh
Sum of electronic and thermal Energies -651.601019 Eh
Sum of electronic and thermal Enthalpies -651.600074 Eh
Sum of electronic and thermal Free Energies -651.661641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5598 -3.0784 -0.7223 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2599 -95.5605 -89.8658 -6.4343 3.6502 0.7213

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