GENERAL INFO

Title: 000184899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 2
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: -897.714361518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8180 0.8659 -2.1885 2.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4354 -119.6679 -127.6635 -0.7677 3.9720 3.0928

JOB |

Energies

Energy Value Units
SCF Done: -897.714362444 Eh
Zero-point correction 0.260469 Eh
Thermal correction to Energy 0.276317 Eh
Thermal correction to Enthalpy 0.277262 Eh
Thermal correction to Gibbs Free Energy 0.217341 Eh
Sum of electronic and zero-point Energies -897.453894 Eh
Sum of electronic and thermal Energies -897.438045 Eh
Sum of electronic and thermal Enthalpies -897.437101 Eh
Sum of electronic and thermal Free Energies -897.497021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -0.8754 -2.1906 2.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5013 -119.4945 -127.5553 -0.5484 -3.8861 -2.8598

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