GENERAL INFO

Title: 000246545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149686
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: -762.556765709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 5.4806 0.2330 5.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0924 -115.4184 -107.5755 2.5988 -0.7306 5.3919

JOB |

Energies

Energy Value Units
SCF Done: -762.556805061 Eh
Zero-point correction 0.234042 Eh
Thermal correction to Energy 0.247979 Eh
Thermal correction to Enthalpy 0.248923 Eh
Thermal correction to Gibbs Free Energy 0.192556 Eh
Sum of electronic and zero-point Energies -762.322763 Eh
Sum of electronic and thermal Energies -762.308826 Eh
Sum of electronic and thermal Enthalpies -762.307882 Eh
Sum of electronic and thermal Free Energies -762.364249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -5.4890 0.2240 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1910 -114.0770 -108.5135 -2.9923 1.1966 6.0656

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