GENERAL INFO

Title: 000288837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183822
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: -876.898860624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3915 2.3058 -1.7943 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2217 -99.8026 -124.9853 4.5997 1.4672 -6.7778

JOB |

Energies

Energy Value Units
SCF Done: -876.898838260 Eh
Zero-point correction 0.263640 Eh
Thermal correction to Energy 0.280381 Eh
Thermal correction to Enthalpy 0.281325 Eh
Thermal correction to Gibbs Free Energy 0.216883 Eh
Sum of electronic and zero-point Energies -876.635198 Eh
Sum of electronic and thermal Energies -876.618458 Eh
Sum of electronic and thermal Enthalpies -876.617514 Eh
Sum of electronic and thermal Free Energies -876.681956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2757 2.3344 -1.7790 2.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7419 -100.6176 -125.0468 4.5407 1.2069 -6.5271

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