GENERAL INFO

Title: 000034430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 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: -1022.53971577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9993 4.3784 -2.3911 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5040 -124.4780 -124.1560 -3.0891 8.4512 -3.2059

JOB |

Energies

Energy Value Units
SCF Done: -1022.53973619 Eh
Zero-point correction 0.195622 Eh
Thermal correction to Energy 0.212338 Eh
Thermal correction to Enthalpy 0.213282 Eh
Thermal correction to Gibbs Free Energy 0.148770 Eh
Sum of electronic and zero-point Energies -1022.344114 Eh
Sum of electronic and thermal Energies -1022.327398 Eh
Sum of electronic and thermal Enthalpies -1022.326454 Eh
Sum of electronic and thermal Free Energies -1022.390966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3298 -4.6229 -2.6615 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5761 -124.1291 -123.6165 4.8903 -8.4852 2.2579

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