GENERAL INFO

Title: 000181241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106266
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: -840.053879437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2397 2.6761 -0.3395 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1925 -94.7048 -116.8371 -14.2569 -1.0540 2.2225

JOB |

Energies

Energy Value Units
SCF Done: -840.053862454 Eh
Zero-point correction 0.280056 Eh
Thermal correction to Energy 0.297548 Eh
Thermal correction to Enthalpy 0.298492 Eh
Thermal correction to Gibbs Free Energy 0.232927 Eh
Sum of electronic and zero-point Energies -839.773806 Eh
Sum of electronic and thermal Energies -839.756315 Eh
Sum of electronic and thermal Enthalpies -839.755370 Eh
Sum of electronic and thermal Free Energies -839.820936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3036 2.6591 0.4136 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5151 -95.1919 -116.9342 14.5400 -0.8133 -1.6948

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