GENERAL INFO

Title: 000043242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29408
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: -1007.35989031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 3.8402 -2.0442 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5733 -117.0528 -125.1378 17.5900 -11.2765 -0.4972

JOB |

Energies

Energy Value Units
SCF Done: -1007.35992019 Eh
Zero-point correction 0.284261 Eh
Thermal correction to Energy 0.303114 Eh
Thermal correction to Enthalpy 0.304059 Eh
Thermal correction to Gibbs Free Energy 0.234666 Eh
Sum of electronic and zero-point Energies -1007.075659 Eh
Sum of electronic and thermal Energies -1007.056806 Eh
Sum of electronic and thermal Enthalpies -1007.055862 Eh
Sum of electronic and thermal Free Energies -1007.125254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6738 -3.5710 -2.5235 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6987 -117.5518 -124.2800 15.5921 12.9578 1.6740

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