GENERAL INFO

Title: 000187928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.874991267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7671 -0.5360 0.0652 1.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5888 -86.3538 -97.2224 0.3466 -12.1371 4.0547

JOB |

Energies

Energy Value Units
SCF Done: -725.874845352 Eh
Zero-point correction 0.263710 Eh
Thermal correction to Energy 0.278327 Eh
Thermal correction to Enthalpy 0.279271 Eh
Thermal correction to Gibbs Free Energy 0.220461 Eh
Sum of electronic and zero-point Energies -725.611135 Eh
Sum of electronic and thermal Energies -725.596519 Eh
Sum of electronic and thermal Enthalpies -725.595574 Eh
Sum of electronic and thermal Free Energies -725.654384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7988 0.4233 0.0156 1.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1010 -85.9967 -96.5616 -1.2524 12.0389 -2.6283

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