GENERAL INFO

Title: 000234420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135903
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: -800.590735568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9497 -1.6964 -0.0764 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4315 -107.0637 -117.0021 3.4271 0.1760 0.4056

JOB |

Energies

Energy Value Units
SCF Done: -800.590733611 Eh
Zero-point correction 0.238135 Eh
Thermal correction to Energy 0.252950 Eh
Thermal correction to Enthalpy 0.253894 Eh
Thermal correction to Gibbs Free Energy 0.194698 Eh
Sum of electronic and zero-point Energies -800.352599 Eh
Sum of electronic and thermal Energies -800.337784 Eh
Sum of electronic and thermal Enthalpies -800.336840 Eh
Sum of electronic and thermal Free Energies -800.396036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9468 -1.7016 0.0018 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4443 -106.9659 -117.0184 -3.3288 -0.0039 0.0093

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