GENERAL INFO

Title: 000056374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36537
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: -968.498732294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4723 2.5759 -0.9837 7.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5378 -111.2788 -111.3876 0.8292 4.1661 0.7306

JOB |

Energies

Energy Value Units
SCF Done: -968.498737453 Eh
Zero-point correction 0.203292 Eh
Thermal correction to Energy 0.219366 Eh
Thermal correction to Enthalpy 0.220311 Eh
Thermal correction to Gibbs Free Energy 0.157038 Eh
Sum of electronic and zero-point Energies -968.295446 Eh
Sum of electronic and thermal Energies -968.279371 Eh
Sum of electronic and thermal Enthalpies -968.278427 Eh
Sum of electronic and thermal Free Energies -968.341700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4133 2.8514 -0.5983 7.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6318 -110.9646 -111.1127 -0.0149 3.7114 0.7974

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