GENERAL INFO

Title: 000060290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.060766443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1711 3.0328 0.5521 3.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8188 -95.8545 -97.9286 -5.2397 -0.6714 -1.3876

JOB |

Energies

Energy Value Units
SCF Done: -727.060744015 Eh
Zero-point correction 0.287055 Eh
Thermal correction to Energy 0.302467 Eh
Thermal correction to Enthalpy 0.303411 Eh
Thermal correction to Gibbs Free Energy 0.241227 Eh
Sum of electronic and zero-point Energies -726.773689 Eh
Sum of electronic and thermal Energies -726.758277 Eh
Sum of electronic and thermal Enthalpies -726.757333 Eh
Sum of electronic and thermal Free Energies -726.819517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1842 -3.0521 -0.3951 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4064 -96.0977 -97.7352 5.6278 0.7143 -1.3579

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