GENERAL INFO

Title: 000021477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14302
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: -688.773646761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3086 1.8497 0.6275 2.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6980 -82.3012 -96.2591 -3.7267 8.9848 -3.3667

JOB |

Energies

Energy Value Units
SCF Done: -688.773592931 Eh
Zero-point correction 0.267569 Eh
Thermal correction to Energy 0.281000 Eh
Thermal correction to Enthalpy 0.281944 Eh
Thermal correction to Gibbs Free Energy 0.226457 Eh
Sum of electronic and zero-point Energies -688.506024 Eh
Sum of electronic and thermal Energies -688.492593 Eh
Sum of electronic and thermal Enthalpies -688.491649 Eh
Sum of electronic and thermal Free Energies -688.547136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 1.6793 -1.0177 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4444 -81.4095 -96.9468 5.6581 7.7226 0.1091

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