GENERAL INFO

Title: 000094948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 1 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: -892.132175391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 -1.7773 -0.0003 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6468 -108.6531 -113.0362 -29.2101 0.0017 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -892.132164348 Eh
Zero-point correction 0.176772 Eh
Thermal correction to Energy 0.190371 Eh
Thermal correction to Enthalpy 0.191315 Eh
Thermal correction to Gibbs Free Energy 0.135544 Eh
Sum of electronic and zero-point Energies -891.955392 Eh
Sum of electronic and thermal Energies -891.941793 Eh
Sum of electronic and thermal Enthalpies -891.940849 Eh
Sum of electronic and thermal Free Energies -891.996621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4443 -1.5686 -0.0003 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9883 -103.6141 -113.0363 -28.9828 0.0014 -0.0024

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