GENERAL INFO

Title: 000073293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -875.913625957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2999 -3.6560 -0.0012 3.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8868 -92.4096 -123.4708 8.5273 -0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -875.913626701 Eh
Zero-point correction 0.242924 Eh
Thermal correction to Energy 0.257307 Eh
Thermal correction to Enthalpy 0.258251 Eh
Thermal correction to Gibbs Free Energy 0.201770 Eh
Sum of electronic and zero-point Energies -875.670702 Eh
Sum of electronic and thermal Energies -875.656320 Eh
Sum of electronic and thermal Enthalpies -875.655376 Eh
Sum of electronic and thermal Free Energies -875.711857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3137 -3.7106 0.0006 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8614 -92.3496 -123.4708 8.4493 -0.0011 -0.0020

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