GENERAL INFO

Title: 000294219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.510965682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7648 2.3169 -0.3849 2.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2111 -81.0911 -91.2550 2.4043 0.4316 -1.0522

JOB |

Energies

Energy Value Units
SCF Done: -649.511005976 Eh
Zero-point correction 0.238955 Eh
Thermal correction to Energy 0.251374 Eh
Thermal correction to Enthalpy 0.252318 Eh
Thermal correction to Gibbs Free Energy 0.200555 Eh
Sum of electronic and zero-point Energies -649.272051 Eh
Sum of electronic and thermal Energies -649.259632 Eh
Sum of electronic and thermal Enthalpies -649.258688 Eh
Sum of electronic and thermal Free Energies -649.310451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8351 -2.2655 -0.3615 2.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9824 -81.5889 -91.2697 2.1836 -0.4379 0.9470

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