GENERAL INFO

Title: 000112865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -969.106384476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4831 -3.0910 0.0035 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4576 -124.9748 -130.6461 -16.0444 0.0056 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -969.106422099 Eh
Zero-point correction 0.263934 Eh
Thermal correction to Energy 0.282190 Eh
Thermal correction to Enthalpy 0.283135 Eh
Thermal correction to Gibbs Free Energy 0.217822 Eh
Sum of electronic and zero-point Energies -968.842488 Eh
Sum of electronic and thermal Energies -968.824232 Eh
Sum of electronic and thermal Enthalpies -968.823288 Eh
Sum of electronic and thermal Free Energies -968.888600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2083 3.1217 0.0018 3.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6442 -128.1746 -130.6484 -15.2136 0.0017 -0.0045

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