GENERAL INFO

Title: 000216904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.516754740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7546 -1.8670 -0.0583 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8031 -101.8134 -117.2259 6.1130 0.5827 0.5652

JOB |

Energies

Energy Value Units
SCF Done: -800.516758867 Eh
Zero-point correction 0.236076 Eh
Thermal correction to Energy 0.251238 Eh
Thermal correction to Enthalpy 0.252182 Eh
Thermal correction to Gibbs Free Energy 0.191100 Eh
Sum of electronic and zero-point Energies -800.280683 Eh
Sum of electronic and thermal Energies -800.265521 Eh
Sum of electronic and thermal Enthalpies -800.264577 Eh
Sum of electronic and thermal Free Energies -800.325659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7443 1.8776 0.0046 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7336 -101.7881 -117.2498 5.9415 0.0065 -0.0168

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