GENERAL INFO

Title: 000110108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 N 5 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: -1355.68263749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3081 1.5784 -1.6737 12.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0492 -175.4328 -183.2669 6.8878 13.5536 -12.2955

JOB |

Energies

Energy Value Units
SCF Done: -1355.68262163 Eh
Zero-point correction 0.300548 Eh
Thermal correction to Energy 0.326855 Eh
Thermal correction to Enthalpy 0.327799 Eh
Thermal correction to Gibbs Free Energy 0.239221 Eh
Sum of electronic and zero-point Energies -1355.382073 Eh
Sum of electronic and thermal Energies -1355.355766 Eh
Sum of electronic and thermal Enthalpies -1355.354822 Eh
Sum of electronic and thermal Free Energies -1355.443400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2790 -2.3325 0.7609 12.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1497 -176.7658 -183.5911 -13.3496 -13.0367 -12.8623

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