GENERAL INFO

Title: 000190562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 N 1 O 1
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: -645.107547789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1568 -2.0390 1.3769 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7979 -87.0976 -111.7728 6.4402 7.6776 -1.4175

JOB |

Energies

Energy Value Units
SCF Done: -645.107602839 Eh
Zero-point correction 0.218306 Eh
Thermal correction to Energy 0.231529 Eh
Thermal correction to Enthalpy 0.232474 Eh
Thermal correction to Gibbs Free Energy 0.177688 Eh
Sum of electronic and zero-point Energies -644.889297 Eh
Sum of electronic and thermal Energies -644.876073 Eh
Sum of electronic and thermal Enthalpies -644.875129 Eh
Sum of electronic and thermal Free Energies -644.929915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9955 -1.6058 2.0366 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3295 -86.9114 -107.1511 7.8821 6.9926 -2.6630

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