GENERAL INFO

Title: 000060394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Br 2 N 3 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: -1263.86556184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3079 -3.8966 -0.4045 5.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6374 -179.2500 -199.5051 8.3477 -0.5782 8.6213

JOB |

Energies

Energy Value Units
SCF Done: -1263.86554947 Eh
Zero-point correction 0.356991 Eh
Thermal correction to Energy 0.385271 Eh
Thermal correction to Enthalpy 0.386215 Eh
Thermal correction to Gibbs Free Energy 0.292390 Eh
Sum of electronic and zero-point Energies -1263.508559 Eh
Sum of electronic and thermal Energies -1263.480279 Eh
Sum of electronic and thermal Enthalpies -1263.479335 Eh
Sum of electronic and thermal Free Energies -1263.573160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1175 -4.0210 0.6404 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7815 -176.8171 -201.7304 11.3906 -5.1568 2.9166

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