GENERAL INFO

Title: 000098147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -840.042192216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3999 0.8782 0.9246 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5513 -115.9771 -114.3678 12.7110 1.9132 -8.2531

JOB |

Energies

Energy Value Units
SCF Done: -840.042198215 Eh
Zero-point correction 0.279836 Eh
Thermal correction to Energy 0.297690 Eh
Thermal correction to Enthalpy 0.298634 Eh
Thermal correction to Gibbs Free Energy 0.232387 Eh
Sum of electronic and zero-point Energies -839.762362 Eh
Sum of electronic and thermal Energies -839.744508 Eh
Sum of electronic and thermal Enthalpies -839.743564 Eh
Sum of electronic and thermal Free Energies -839.809811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3954 -0.9240 0.9012 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0707 -115.9884 -114.5843 12.1274 -2.0456 8.1564

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