GENERAL INFO

Title: 000064059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
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: -876.946014139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7026 -2.3451 -0.1705 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8902 -114.4338 -119.7529 -12.8606 -1.1671 5.7510

JOB |

Energies

Energy Value Units
SCF Done: -876.946013147 Eh
Zero-point correction 0.262432 Eh
Thermal correction to Energy 0.279779 Eh
Thermal correction to Enthalpy 0.280723 Eh
Thermal correction to Gibbs Free Energy 0.217027 Eh
Sum of electronic and zero-point Energies -876.683581 Eh
Sum of electronic and thermal Energies -876.666234 Eh
Sum of electronic and thermal Enthalpies -876.665290 Eh
Sum of electronic and thermal Free Energies -876.728986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6831 -2.3588 0.1748 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5551 -114.1408 -119.7389 12.7721 -1.1831 -5.8216

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