GENERAL INFO

Title: 000259998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.493821813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5219 -4.2162 0.0333 4.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1547 -103.0451 -109.9222 0.9654 0.2284 -0.1495

JOB |

Energies

Energy Value Units
SCF Done: -762.493831202 Eh
Zero-point correction 0.230140 Eh
Thermal correction to Energy 0.244114 Eh
Thermal correction to Enthalpy 0.245058 Eh
Thermal correction to Gibbs Free Energy 0.187595 Eh
Sum of electronic and zero-point Energies -762.263691 Eh
Sum of electronic and thermal Energies -762.249717 Eh
Sum of electronic and thermal Enthalpies -762.248773 Eh
Sum of electronic and thermal Free Energies -762.306236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 4.2052 0.0444 4.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2413 -103.6829 -109.9215 1.7095 -0.2290 0.1590

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