GENERAL INFO

Title: 000280319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14BrNO4
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: -1176.20707744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9270 -0.6417 -0.1483 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5886 -165.1139 -159.6284 3.0705 -25.5614 2.4531

JOB |

Energies

Energy Value Units
SCF Done: -1176.20700968 Eh
Zero-point correction 0.295191 Eh
Thermal correction to Energy 0.318405 Eh
Thermal correction to Enthalpy 0.319349 Eh
Thermal correction to Gibbs Free Energy 0.241034 Eh
Sum of electronic and zero-point Energies -1175.911818 Eh
Sum of electronic and thermal Energies -1175.888604 Eh
Sum of electronic and thermal Enthalpies -1175.887660 Eh
Sum of electronic and thermal Free Energies -1175.965976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6753 -1.5243 0.1609 3.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3398 -162.8770 -157.1557 -6.3769 -22.8733 5.1766

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