GENERAL INFO

Title: 000238679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.160405947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6770 -0.4580 0.0912 4.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9523 -107.8702 -122.3277 5.5399 8.0746 3.2277

JOB |

Energies

Energy Value Units
SCF Done: -878.160366280 Eh
Zero-point correction 0.287043 Eh
Thermal correction to Energy 0.304812 Eh
Thermal correction to Enthalpy 0.305756 Eh
Thermal correction to Gibbs Free Energy 0.239526 Eh
Sum of electronic and zero-point Energies -877.873323 Eh
Sum of electronic and thermal Energies -877.855554 Eh
Sum of electronic and thermal Enthalpies -877.854610 Eh
Sum of electronic and thermal Free Energies -877.920840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6661 -0.3050 -0.4830 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9426 -106.9535 -122.0833 -7.2486 7.2042 1.2989

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