GENERAL INFO

Title: 000058254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 1
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: -801.767194915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 -0.2830 -0.9695 1.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6813 -99.7676 -117.6577 -0.2363 1.2177 -2.0731

JOB |

Energies

Energy Value Units
SCF Done: -801.767210554 Eh
Zero-point correction 0.261937 Eh
Thermal correction to Energy 0.277032 Eh
Thermal correction to Enthalpy 0.277976 Eh
Thermal correction to Gibbs Free Energy 0.217819 Eh
Sum of electronic and zero-point Energies -801.505273 Eh
Sum of electronic and thermal Energies -801.490179 Eh
Sum of electronic and thermal Enthalpies -801.489235 Eh
Sum of electronic and thermal Free Energies -801.549391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5725 -0.2675 0.9614 1.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8587 -99.8290 -117.6280 -0.5680 1.6574 2.3126

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