GENERAL INFO

Title: 000232319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.963637365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7582 -2.0467 0.0001 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0003 -111.6480 -122.4907 -2.8031 -3.8022 -7.1126

JOB |

Energies

Energy Value Units
SCF Done: -876.963666704 Eh
Zero-point correction 0.265418 Eh
Thermal correction to Energy 0.281884 Eh
Thermal correction to Enthalpy 0.282828 Eh
Thermal correction to Gibbs Free Energy 0.219825 Eh
Sum of electronic and zero-point Energies -876.698249 Eh
Sum of electronic and thermal Energies -876.681783 Eh
Sum of electronic and thermal Enthalpies -876.680839 Eh
Sum of electronic and thermal Free Energies -876.743841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6397 2.1978 0.0169 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4174 -112.3750 -122.0882 -2.7703 3.0703 7.7404

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