GENERAL INFO

Title: 000190561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114281
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: -645.110671882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 3.4693 0.5261 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5047 -97.1015 -105.6386 8.9645 -2.3072 -2.5914

JOB |

Energies

Energy Value Units
SCF Done: -645.110676551 Eh
Zero-point correction 0.218482 Eh
Thermal correction to Energy 0.231703 Eh
Thermal correction to Enthalpy 0.232647 Eh
Thermal correction to Gibbs Free Energy 0.177763 Eh
Sum of electronic and zero-point Energies -644.892195 Eh
Sum of electronic and thermal Energies -644.878974 Eh
Sum of electronic and thermal Enthalpies -644.878030 Eh
Sum of electronic and thermal Free Energies -644.932913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -3.4682 0.5168 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6199 -96.7949 -105.6083 12.1694 1.6448 2.7171

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