GENERAL INFO

Title: 000033059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -688.761611220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8468 3.0146 -2.9689 6.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2640 -97.5403 -99.9911 -0.4344 4.8039 1.5724

JOB |

Energies

Energy Value Units
SCF Done: -688.761624061 Eh
Zero-point correction 0.263701 Eh
Thermal correction to Energy 0.279078 Eh
Thermal correction to Enthalpy 0.280022 Eh
Thermal correction to Gibbs Free Energy 0.218098 Eh
Sum of electronic and zero-point Energies -688.497923 Eh
Sum of electronic and thermal Energies -688.482546 Eh
Sum of electronic and thermal Enthalpies -688.481602 Eh
Sum of electronic and thermal Free Energies -688.543526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7223 -4.3700 -0.0083 6.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5579 -100.7710 -97.2721 -2.9994 0.6184 -0.0425

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