GENERAL INFO

Title: 000056369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 5
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: -968.498270985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2632 2.3020 -0.8798 7.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8503 -99.7974 -119.3906 -10.8392 1.6677 -1.6369

JOB |

Energies

Energy Value Units
SCF Done: -968.498266690 Eh
Zero-point correction 0.203456 Eh
Thermal correction to Energy 0.219445 Eh
Thermal correction to Enthalpy 0.220389 Eh
Thermal correction to Gibbs Free Energy 0.158283 Eh
Sum of electronic and zero-point Energies -968.294811 Eh
Sum of electronic and thermal Energies -968.278822 Eh
Sum of electronic and thermal Enthalpies -968.277878 Eh
Sum of electronic and thermal Free Energies -968.339983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4533 1.4601 -1.0732 7.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5799 -97.8056 -119.4857 -8.2928 1.5412 -1.5039

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