GENERAL INFO

Title: 000055909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1045.32562168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3060 -0.9309 -1.9681 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4722 -113.3450 -126.4929 -2.4508 10.3041 3.4270

JOB |

Energies

Energy Value Units
SCF Done: -1045.32562544 Eh
Zero-point correction 0.288696 Eh
Thermal correction to Energy 0.308390 Eh
Thermal correction to Enthalpy 0.309334 Eh
Thermal correction to Gibbs Free Energy 0.240277 Eh
Sum of electronic and zero-point Energies -1045.036930 Eh
Sum of electronic and thermal Energies -1045.017235 Eh
Sum of electronic and thermal Enthalpies -1045.016291 Eh
Sum of electronic and thermal Free Energies -1045.085349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 -0.8098 1.9837 2.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1273 -114.5039 -126.8468 8.3193 10.7431 -4.3479

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