GENERAL INFO

Title: 000068899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -726.829364574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7301 0.0954 -2.9418 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9540 -92.7113 -104.2001 4.6536 -9.8451 1.7011

JOB |

Energies

Energy Value Units
SCF Done: -726.829373925 Eh
Zero-point correction 0.270447 Eh
Thermal correction to Energy 0.285944 Eh
Thermal correction to Enthalpy 0.286888 Eh
Thermal correction to Gibbs Free Energy 0.226268 Eh
Sum of electronic and zero-point Energies -726.558927 Eh
Sum of electronic and thermal Energies -726.543430 Eh
Sum of electronic and thermal Enthalpies -726.542486 Eh
Sum of electronic and thermal Free Energies -726.603106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 0.8028 2.8268 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5807 -95.0269 -102.6014 -6.5213 -7.9189 -4.8142

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