GENERAL INFO

Title: 000260330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br2NO
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: -734.032321893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5741 1.8440 -0.0027 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9630 -126.8489 -133.1947 5.8157 -0.0092 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -734.032358739 Eh
Zero-point correction 0.217728 Eh
Thermal correction to Energy 0.234119 Eh
Thermal correction to Enthalpy 0.235063 Eh
Thermal correction to Gibbs Free Energy 0.171222 Eh
Sum of electronic and zero-point Energies -733.814631 Eh
Sum of electronic and thermal Energies -733.798239 Eh
Sum of electronic and thermal Enthalpies -733.797295 Eh
Sum of electronic and thermal Free Energies -733.861137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8392 -1.4021 0.0003 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0270 -129.7066 -133.1939 -4.4903 0.0017 0.0008

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