GENERAL INFO

Title: 000017227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11862
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: -801.751251210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 4.2065 -0.0012 4.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2725 -110.6960 -116.0048 0.0109 0.7575 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -801.751250995 Eh
Zero-point correction 0.256956 Eh
Thermal correction to Energy 0.273724 Eh
Thermal correction to Enthalpy 0.274668 Eh
Thermal correction to Gibbs Free Energy 0.209811 Eh
Sum of electronic and zero-point Energies -801.494295 Eh
Sum of electronic and thermal Energies -801.477527 Eh
Sum of electronic and thermal Enthalpies -801.476583 Eh
Sum of electronic and thermal Free Energies -801.541440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -4.2065 0.0005 4.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2743 -111.4640 -116.0030 -0.0032 -0.8103 0.0032

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