GENERAL INFO

Title: 000261773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO
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: -681.989812598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6054 -3.8880 0.0013 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4448 -99.2444 -112.6899 -15.7655 0.0054 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -681.989851572 Eh
Zero-point correction 0.200817 Eh
Thermal correction to Energy 0.214609 Eh
Thermal correction to Enthalpy 0.215554 Eh
Thermal correction to Gibbs Free Energy 0.158827 Eh
Sum of electronic and zero-point Energies -681.789035 Eh
Sum of electronic and thermal Energies -681.775242 Eh
Sum of electronic and thermal Enthalpies -681.774298 Eh
Sum of electronic and thermal Free Energies -681.831024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8578 3.7063 0.0013 4.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1839 -100.4234 -112.6902 -20.6456 -0.0066 -0.0031

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