GENERAL INFO

Title: 000296151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186455
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: -878.128776500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 3.5536 -1.7277 5.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9649 -120.0296 -106.1287 -9.7825 9.9245 7.8057

JOB |

Energies

Energy Value Units
SCF Done: -878.128718303 Eh
Zero-point correction 0.287527 Eh
Thermal correction to Energy 0.305031 Eh
Thermal correction to Enthalpy 0.305975 Eh
Thermal correction to Gibbs Free Energy 0.239640 Eh
Sum of electronic and zero-point Energies -877.841192 Eh
Sum of electronic and thermal Energies -877.823687 Eh
Sum of electronic and thermal Enthalpies -877.822743 Eh
Sum of electronic and thermal Free Energies -877.889078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1799 1.6776 -3.3987 5.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2123 -107.5893 -118.1323 -2.1280 14.9709 8.4572

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