GENERAL INFO

Title: 000139153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108393
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: -875.581895128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5668 0.0279 3.6394 5.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3499 -111.9543 -121.4398 -10.6263 5.0199 11.2284

JOB |

Energies

Energy Value Units
SCF Done: -875.581868406 Eh
Zero-point correction 0.238637 Eh
Thermal correction to Energy 0.255553 Eh
Thermal correction to Enthalpy 0.256497 Eh
Thermal correction to Gibbs Free Energy 0.190774 Eh
Sum of electronic and zero-point Energies -875.343231 Eh
Sum of electronic and thermal Energies -875.326315 Eh
Sum of electronic and thermal Enthalpies -875.325371 Eh
Sum of electronic and thermal Free Energies -875.391094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5924 -0.2004 -3.6015 5.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6876 -110.5647 -122.9277 9.9465 -5.9908 10.6985

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