GENERAL INFO

Title: 000244738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148995
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: -876.864583945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 2.8166 -1.5201 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6821 -118.8914 -108.3536 -1.0649 12.4856 -7.5991

JOB |

Energies

Energy Value Units
SCF Done: -876.864539188 Eh
Zero-point correction 0.262305 Eh
Thermal correction to Energy 0.279114 Eh
Thermal correction to Enthalpy 0.280058 Eh
Thermal correction to Gibbs Free Energy 0.215278 Eh
Sum of electronic and zero-point Energies -876.602234 Eh
Sum of electronic and thermal Energies -876.585426 Eh
Sum of electronic and thermal Enthalpies -876.584481 Eh
Sum of electronic and thermal Free Energies -876.649261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1833 -2.6125 -1.8701 3.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5844 -121.2180 -110.7480 -1.7612 -10.8049 6.7126

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