GENERAL INFO

Title: 000269738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174239
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: -876.832125625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3420 0.1257 3.3922 6.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4888 -114.5767 -120.2095 1.0162 -3.1470 2.9365

JOB |

Energies

Energy Value Units
SCF Done: -876.832104551 Eh
Zero-point correction 0.259824 Eh
Thermal correction to Energy 0.278588 Eh
Thermal correction to Enthalpy 0.279532 Eh
Thermal correction to Gibbs Free Energy 0.210962 Eh
Sum of electronic and zero-point Energies -876.572280 Eh
Sum of electronic and thermal Energies -876.553516 Eh
Sum of electronic and thermal Enthalpies -876.552572 Eh
Sum of electronic and thermal Free Energies -876.621143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3478 -3.3346 -0.5833 6.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0710 -118.4389 -116.1951 2.4674 1.5552 -3.9488

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