GENERAL INFO

Title: 000060293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 3
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: -894.336478400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3747 1.8614 -0.0010 5.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3691 -96.8218 -118.3531 23.7795 -0.0043 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -894.336476725 Eh
Zero-point correction 0.208080 Eh
Thermal correction to Energy 0.222552 Eh
Thermal correction to Enthalpy 0.223496 Eh
Thermal correction to Gibbs Free Energy 0.166559 Eh
Sum of electronic and zero-point Energies -894.128397 Eh
Sum of electronic and thermal Energies -894.113925 Eh
Sum of electronic and thermal Enthalpies -894.112981 Eh
Sum of electronic and thermal Free Energies -894.169918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3625 1.8963 0.0010 5.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9038 -96.9498 -118.3531 -23.6842 -0.0042 -0.0023

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