GENERAL INFO

Title: 000291841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrN2O4
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: -1000.67663952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7131 3.9422 -0.2168 5.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0972 -142.0809 -130.5204 20.4204 -10.7954 0.4768

JOB |

Energies

Energy Value Units
SCF Done: -1000.67663263 Eh
Zero-point correction 0.233222 Eh
Thermal correction to Energy 0.252664 Eh
Thermal correction to Enthalpy 0.253608 Eh
Thermal correction to Gibbs Free Energy 0.180252 Eh
Sum of electronic and zero-point Energies -1000.443410 Eh
Sum of electronic and thermal Energies -1000.423969 Eh
Sum of electronic and thermal Enthalpies -1000.423025 Eh
Sum of electronic and thermal Free Energies -1000.496380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3052 4.1323 1.1747 5.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2390 -140.7481 -131.7794 -17.9731 -16.2714 -4.8666

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