GENERAL INFO

Title: 000240175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152673
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: -800.514528024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2612 -1.7637 -3.5209 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1595 -106.8591 -112.3163 2.0197 3.4480 -8.9881

JOB |

Energies

Energy Value Units
SCF Done: -800.514487515 Eh
Zero-point correction 0.236335 Eh
Thermal correction to Energy 0.251282 Eh
Thermal correction to Enthalpy 0.252226 Eh
Thermal correction to Gibbs Free Energy 0.191881 Eh
Sum of electronic and zero-point Energies -800.278152 Eh
Sum of electronic and thermal Energies -800.263205 Eh
Sum of electronic and thermal Enthalpies -800.262261 Eh
Sum of electronic and thermal Free Energies -800.322607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 1.1340 -3.7759 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3126 -100.2858 -118.6229 -1.2283 4.3045 1.8689

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