GENERAL INFO

Title: 000151595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99316
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: -875.703022271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6551 -3.4604 0.3331 4.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9436 -113.9613 -122.2663 -10.9503 3.0458 0.6563

JOB |

Energies

Energy Value Units
SCF Done: -875.702985362 Eh
Zero-point correction 0.239689 Eh
Thermal correction to Energy 0.257293 Eh
Thermal correction to Enthalpy 0.258237 Eh
Thermal correction to Gibbs Free Energy 0.190466 Eh
Sum of electronic and zero-point Energies -875.463297 Eh
Sum of electronic and thermal Energies -875.445693 Eh
Sum of electronic and thermal Enthalpies -875.444748 Eh
Sum of electronic and thermal Free Energies -875.512519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6542 -4.2187 -0.9524 4.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0103 -123.6434 -120.5270 -7.7325 3.5932 -0.3230

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