GENERAL INFO

Title: 000179707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 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: -875.683359166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5821 3.3382 1.9261 7.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6695 -108.3431 -115.8580 2.9148 9.8726 0.4487

JOB |

Energies

Energy Value Units
SCF Done: -875.683368979 Eh
Zero-point correction 0.238641 Eh
Thermal correction to Energy 0.255791 Eh
Thermal correction to Enthalpy 0.256735 Eh
Thermal correction to Gibbs Free Energy 0.193232 Eh
Sum of electronic and zero-point Energies -875.444728 Eh
Sum of electronic and thermal Energies -875.427578 Eh
Sum of electronic and thermal Enthalpies -875.426634 Eh
Sum of electronic and thermal Free Energies -875.490137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5391 3.3948 1.9734 7.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5949 -108.1031 -116.0291 1.5333 9.4650 0.7499

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