GENERAL INFO

Title: 000289849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183070
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: -876.881244212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0083 0.2564 0.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2819 -97.5042 -108.3101 1.6599 0.1107 -0.3775

JOB |

Energies

Energy Value Units
SCF Done: -876.881338798 Eh
Zero-point correction 0.262536 Eh
Thermal correction to Energy 0.279759 Eh
Thermal correction to Enthalpy 0.280703 Eh
Thermal correction to Gibbs Free Energy 0.217777 Eh
Sum of electronic and zero-point Energies -876.618803 Eh
Sum of electronic and thermal Energies -876.601580 Eh
Sum of electronic and thermal Enthalpies -876.600635 Eh
Sum of electronic and thermal Free Energies -876.663562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.0013 -0.2573 0.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0831 -98.6874 -108.1688 4.5022 0.0165 -0.0029

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