GENERAL INFO

Title: 000295285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.079146737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9745 -5.6187 0.3592 5.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7780 -97.5629 -119.0286 -4.3783 1.6865 -1.5621

JOB |

Energies

Energy Value Units
SCF Done: -840.079099109 Eh
Zero-point correction 0.280455 Eh
Thermal correction to Energy 0.298079 Eh
Thermal correction to Enthalpy 0.299023 Eh
Thermal correction to Gibbs Free Energy 0.233605 Eh
Sum of electronic and zero-point Energies -839.798644 Eh
Sum of electronic and thermal Energies -839.781020 Eh
Sum of electronic and thermal Enthalpies -839.780076 Eh
Sum of electronic and thermal Free Energies -839.845494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1750 5.5559 -0.0112 5.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2076 -98.3885 -119.2084 4.4035 -0.0983 0.0214

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