GENERAL INFO

Title: 000042999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29569
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: -876.930521652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6515 -2.4196 -3.0658 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1284 -108.9443 -115.1366 10.3264 0.8807 -10.9616

JOB |

Energies

Energy Value Units
SCF Done: -876.930501741 Eh
Zero-point correction 0.265371 Eh
Thermal correction to Energy 0.282020 Eh
Thermal correction to Enthalpy 0.282964 Eh
Thermal correction to Gibbs Free Energy 0.219154 Eh
Sum of electronic and zero-point Energies -876.665130 Eh
Sum of electronic and thermal Energies -876.648481 Eh
Sum of electronic and thermal Enthalpies -876.647537 Eh
Sum of electronic and thermal Free Energies -876.711348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1760 1.5394 -2.7794 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3033 -104.6364 -116.0825 8.8250 -1.9758 8.8742

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