GENERAL INFO

Title: 000053228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 2
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: -932.184052104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 -3.0710 -0.9462 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6901 -120.4115 -126.7400 -10.7945 -1.6963 -4.2298

JOB |

Energies

Energy Value Units
SCF Done: -932.184042896 Eh
Zero-point correction 0.280934 Eh
Thermal correction to Energy 0.298712 Eh
Thermal correction to Enthalpy 0.299656 Eh
Thermal correction to Gibbs Free Energy 0.233911 Eh
Sum of electronic and zero-point Energies -931.903109 Eh
Sum of electronic and thermal Energies -931.885331 Eh
Sum of electronic and thermal Enthalpies -931.884387 Eh
Sum of electronic and thermal Free Energies -931.950132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 -3.0335 1.0028 3.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0874 -120.3425 -126.9040 10.0384 -1.7024 4.1051

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