GENERAL INFO

Title: 000246963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151297
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: -876.884295326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9752 0.0977 -0.5150 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8636 -102.2402 -125.1155 -7.0503 4.0325 2.5764

JOB |

Energies

Energy Value Units
SCF Done: -876.884318651 Eh
Zero-point correction 0.262199 Eh
Thermal correction to Energy 0.279649 Eh
Thermal correction to Enthalpy 0.280593 Eh
Thermal correction to Gibbs Free Energy 0.214628 Eh
Sum of electronic and zero-point Energies -876.622119 Eh
Sum of electronic and thermal Energies -876.604669 Eh
Sum of electronic and thermal Enthalpies -876.603725 Eh
Sum of electronic and thermal Free Energies -876.669690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0026 -0.1730 -0.3681 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9549 -102.8167 -124.3074 -7.2314 -5.1718 -2.7984

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