GENERAL INFO

Title: 000080778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50403
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: -651.950563145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0128 -4.3748 0.6352 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1459 -82.5258 -94.9370 12.6317 -2.1578 -2.4063

JOB |

Energies

Energy Value Units
SCF Done: -651.950570687 Eh
Zero-point correction 0.279572 Eh
Thermal correction to Energy 0.295038 Eh
Thermal correction to Enthalpy 0.295983 Eh
Thermal correction to Gibbs Free Energy 0.236281 Eh
Sum of electronic and zero-point Energies -651.670999 Eh
Sum of electronic and thermal Energies -651.655532 Eh
Sum of electronic and thermal Enthalpies -651.654588 Eh
Sum of electronic and thermal Free Energies -651.714290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9094 4.4560 0.7105 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0584 -83.8248 -94.8217 13.2372 2.6921 2.5580

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