GENERAL INFO

Title: 000065851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39824
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: -840.072624692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3180 -2.9240 0.2345 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4626 -110.2061 -107.2307 24.8558 4.5093 -1.6489

JOB |

Energies

Energy Value Units
SCF Done: -840.072631460 Eh
Zero-point correction 0.282156 Eh
Thermal correction to Energy 0.298443 Eh
Thermal correction to Enthalpy 0.299387 Eh
Thermal correction to Gibbs Free Energy 0.236330 Eh
Sum of electronic and zero-point Energies -839.790476 Eh
Sum of electronic and thermal Energies -839.774188 Eh
Sum of electronic and thermal Enthalpies -839.773244 Eh
Sum of electronic and thermal Free Energies -839.836301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 2.9336 -0.1410 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0518 -110.8608 -107.1741 -25.0909 -4.7808 -1.3790

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