GENERAL INFO

Title: 000021694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -819.211052782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7251 2.2175 0.0004 7.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0815 -92.6182 -112.9380 -9.0896 -0.0040 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -819.211053848 Eh
Zero-point correction 0.205339 Eh
Thermal correction to Energy 0.217417 Eh
Thermal correction to Enthalpy 0.218361 Eh
Thermal correction to Gibbs Free Energy 0.167205 Eh
Sum of electronic and zero-point Energies -819.005714 Eh
Sum of electronic and thermal Energies -818.993637 Eh
Sum of electronic and thermal Enthalpies -818.992693 Eh
Sum of electronic and thermal Free Energies -819.043849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7323 2.1955 -0.0004 7.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0168 -92.4759 -112.9379 8.6920 -0.0042 0.0010

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