GENERAL INFO

Title: 000057552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.695872248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -0.3717 2.0539 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5726 -82.7694 -98.0524 -1.4945 -6.1116 4.0679

JOB |

Energies

Energy Value Units
SCF Done: -650.695856095 Eh
Zero-point correction 0.258243 Eh
Thermal correction to Energy 0.272980 Eh
Thermal correction to Enthalpy 0.273924 Eh
Thermal correction to Gibbs Free Energy 0.212252 Eh
Sum of electronic and zero-point Energies -650.437613 Eh
Sum of electronic and thermal Energies -650.422876 Eh
Sum of electronic and thermal Enthalpies -650.421932 Eh
Sum of electronic and thermal Free Energies -650.483604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8648 0.5445 -1.9760 2.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8308 -83.6036 -97.8557 1.1849 5.5233 5.3461

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