GENERAL INFO

Title: 000043052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29511
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: -801.750322600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -4.7649 0.0868 4.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4807 -109.9291 -116.0127 -0.0151 0.0025 -0.3099

JOB |

Energies

Energy Value Units
SCF Done: -801.750323140 Eh
Zero-point correction 0.257032 Eh
Thermal correction to Energy 0.273777 Eh
Thermal correction to Enthalpy 0.274721 Eh
Thermal correction to Gibbs Free Energy 0.209869 Eh
Sum of electronic and zero-point Energies -801.493291 Eh
Sum of electronic and thermal Energies -801.476546 Eh
Sum of electronic and thermal Enthalpies -801.475602 Eh
Sum of electronic and thermal Free Energies -801.540455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 4.7646 0.0993 4.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4806 -111.0122 -116.0110 -0.0047 0.0000 0.3165

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