GENERAL INFO

Title: 000051955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34208
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: -651.882469688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6199 1.2374 0.8555 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4120 -87.0035 -89.9980 -0.8894 -2.7336 -2.9820

JOB |

Energies

Energy Value Units
SCF Done: -651.882484199 Eh
Zero-point correction 0.278157 Eh
Thermal correction to Energy 0.294699 Eh
Thermal correction to Enthalpy 0.295643 Eh
Thermal correction to Gibbs Free Energy 0.231970 Eh
Sum of electronic and zero-point Energies -651.604327 Eh
Sum of electronic and thermal Energies -651.587785 Eh
Sum of electronic and thermal Enthalpies -651.586841 Eh
Sum of electronic and thermal Free Energies -651.650514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6930 0.5631 1.2479 3.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8339 -88.4840 -88.5330 2.5531 -0.1167 -3.3814

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