GENERAL INFO

Title: 000007069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1025.99313761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -2.2977 0.0019 2.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6746 -101.9577 -126.4242 0.0121 7.5814 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1025.99313884 Eh
Zero-point correction 0.246492 Eh
Thermal correction to Energy 0.266858 Eh
Thermal correction to Enthalpy 0.267802 Eh
Thermal correction to Gibbs Free Energy 0.195870 Eh
Sum of electronic and zero-point Energies -1025.746647 Eh
Sum of electronic and thermal Energies -1025.726281 Eh
Sum of electronic and thermal Enthalpies -1025.725336 Eh
Sum of electronic and thermal Free Energies -1025.797269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 2.2977 0.0024 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4179 -102.5974 -125.6803 -0.0019 -3.0243 0.0000

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