GENERAL INFO

Title: 000145774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 4
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: -947.381480639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2947 0.0001 0.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6875 -100.2636 -115.2165 0.0002 -0.0103 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -947.381480640 Eh
Zero-point correction 0.193953 Eh
Thermal correction to Energy 0.208965 Eh
Thermal correction to Enthalpy 0.209909 Eh
Thermal correction to Gibbs Free Energy 0.150581 Eh
Sum of electronic and zero-point Energies -947.187528 Eh
Sum of electronic and thermal Energies -947.172516 Eh
Sum of electronic and thermal Enthalpies -947.171571 Eh
Sum of electronic and thermal Free Energies -947.230900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2947 0.0001 0.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6874 -100.2546 -115.2165 0.0001 0.0103 0.0016

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