GENERAL INFO

Title: 000217641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132515
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: -876.921964950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8599 -0.6913 -1.7120 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2237 -118.0790 -120.1421 -1.3408 5.3719 3.1067

JOB |

Energies

Energy Value Units
SCF Done: -876.921927096 Eh
Zero-point correction 0.264852 Eh
Thermal correction to Energy 0.280682 Eh
Thermal correction to Enthalpy 0.281626 Eh
Thermal correction to Gibbs Free Energy 0.219436 Eh
Sum of electronic and zero-point Energies -876.657075 Eh
Sum of electronic and thermal Energies -876.641245 Eh
Sum of electronic and thermal Enthalpies -876.640301 Eh
Sum of electronic and thermal Free Energies -876.702492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8122 -0.8722 -1.6512 2.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0377 -117.5275 -121.1530 -1.2835 4.8514 2.6424

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