GENERAL INFO

Title: 000044378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 3
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: -1007.33705804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 3.2495 -0.2438 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2834 -125.4141 -131.5502 10.3148 -0.7011 -0.3407

JOB |

Energies

Energy Value Units
SCF Done: -1007.33707214 Eh
Zero-point correction 0.280962 Eh
Thermal correction to Energy 0.301379 Eh
Thermal correction to Enthalpy 0.302323 Eh
Thermal correction to Gibbs Free Energy 0.229449 Eh
Sum of electronic and zero-point Energies -1007.056110 Eh
Sum of electronic and thermal Energies -1007.035693 Eh
Sum of electronic and thermal Enthalpies -1007.034749 Eh
Sum of electronic and thermal Free Energies -1007.107623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0966 3.2573 0.0146 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5767 -125.3645 -131.5682 -10.2801 -0.0199 -0.0387

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