GENERAL INFO

Title: 000151678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Br 1 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: -1112.61756998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6978 -2.3294 2.0735 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2356 -157.8549 -150.3303 19.2937 18.0644 -5.1544

JOB |

Energies

Energy Value Units
SCF Done: -1112.61756847 Eh
Zero-point correction 0.218755 Eh
Thermal correction to Energy 0.239517 Eh
Thermal correction to Enthalpy 0.240461 Eh
Thermal correction to Gibbs Free Energy 0.166155 Eh
Sum of electronic and zero-point Energies -1112.398813 Eh
Sum of electronic and thermal Energies -1112.378052 Eh
Sum of electronic and thermal Enthalpies -1112.377108 Eh
Sum of electronic and thermal Free Energies -1112.451413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9632 0.8891 -2.9141 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7300 -147.8927 -147.5739 -32.2173 -7.9763 0.1472

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