GENERAL INFO

Title: 000058526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 1 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: -1079.28131214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6707 -0.1726 1.1171 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0314 -157.0565 -149.7999 -9.5298 14.4750 5.3273

JOB |

Energies

Energy Value Units
SCF Done: -1079.28129309 Eh
Zero-point correction 0.291381 Eh
Thermal correction to Energy 0.313274 Eh
Thermal correction to Enthalpy 0.314218 Eh
Thermal correction to Gibbs Free Energy 0.236534 Eh
Sum of electronic and zero-point Energies -1078.989912 Eh
Sum of electronic and thermal Energies -1078.968019 Eh
Sum of electronic and thermal Enthalpies -1078.967075 Eh
Sum of electronic and thermal Free Energies -1079.044759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7070 -0.6553 0.7599 3.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6154 -157.1180 -148.8582 -4.6942 14.7334 8.9653

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