GENERAL INFO

Title: 000186361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 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: -895.305078474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0973 -3.6093 0.0011 6.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1674 -104.0898 -124.1283 -11.7294 0.0000 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -895.305110784 Eh
Zero-point correction 0.216721 Eh
Thermal correction to Energy 0.229785 Eh
Thermal correction to Enthalpy 0.230729 Eh
Thermal correction to Gibbs Free Energy 0.177524 Eh
Sum of electronic and zero-point Energies -895.088390 Eh
Sum of electronic and thermal Energies -895.075326 Eh
Sum of electronic and thermal Enthalpies -895.074382 Eh
Sum of electronic and thermal Free Energies -895.127587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1589 3.5206 0.0011 6.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6434 -103.5527 -124.1289 -10.9430 0.0001 -0.0090

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