GENERAL INFO

Title: 000243502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3
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: -953.226276689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1460 -3.4237 3.0899 6.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9299 -120.2734 -119.8244 15.5807 -1.3978 6.4571

JOB |

Energies

Energy Value Units
SCF Done: -953.226328656 Eh
Zero-point correction 0.288051 Eh
Thermal correction to Energy 0.307442 Eh
Thermal correction to Enthalpy 0.308386 Eh
Thermal correction to Gibbs Free Energy 0.237225 Eh
Sum of electronic and zero-point Energies -952.938278 Eh
Sum of electronic and thermal Energies -952.918887 Eh
Sum of electronic and thermal Enthalpies -952.917942 Eh
Sum of electronic and thermal Free Energies -952.989103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0916 5.8520 -3.5086 6.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7702 -131.8623 -117.3383 8.8176 -7.7271 3.4631

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