GENERAL INFO

Title: 000296988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189307
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: -800.594278740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1789 -2.5987 0.3479 6.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5795 -93.8246 -116.4049 4.4340 1.2593 0.3045

JOB |

Energies

Energy Value Units
SCF Done: -800.594255318 Eh
Zero-point correction 0.239663 Eh
Thermal correction to Energy 0.253978 Eh
Thermal correction to Enthalpy 0.254922 Eh
Thermal correction to Gibbs Free Energy 0.198669 Eh
Sum of electronic and zero-point Energies -800.354592 Eh
Sum of electronic and thermal Energies -800.340278 Eh
Sum of electronic and thermal Enthalpies -800.339333 Eh
Sum of electronic and thermal Free Energies -800.395586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3195 -2.2632 0.0020 6.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3275 -93.7609 -116.5197 4.3484 0.0227 -0.0068

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