GENERAL INFO

Title: 000096212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -801.997413163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 4.0936 -2.2820 4.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2078 -106.4241 -102.7254 3.0735 11.4081 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -801.997438544 Eh
Zero-point correction 0.272375 Eh
Thermal correction to Energy 0.289445 Eh
Thermal correction to Enthalpy 0.290390 Eh
Thermal correction to Gibbs Free Energy 0.225064 Eh
Sum of electronic and zero-point Energies -801.725064 Eh
Sum of electronic and thermal Energies -801.707993 Eh
Sum of electronic and thermal Enthalpies -801.707049 Eh
Sum of electronic and thermal Free Energies -801.772375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0696 -4.5368 -1.5284 4.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3377 -106.3015 -107.3882 0.3330 -8.0035 0.5580

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