GENERAL INFO

Title: 000299015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrO2
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: -856.459965640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8232 -1.9021 -0.1773 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5764 -119.0406 -130.9825 6.6968 4.9970 3.8689

JOB |

Energies

Energy Value Units
SCF Done: -856.460029375 Eh
Zero-point correction 0.256399 Eh
Thermal correction to Energy 0.273855 Eh
Thermal correction to Enthalpy 0.274799 Eh
Thermal correction to Gibbs Free Energy 0.208347 Eh
Sum of electronic and zero-point Energies -856.203630 Eh
Sum of electronic and thermal Energies -856.186174 Eh
Sum of electronic and thermal Enthalpies -856.185230 Eh
Sum of electronic and thermal Free Energies -856.251682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8292 1.8852 -0.2428 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1108 -118.3589 -130.0704 -4.4700 -4.8825 4.5178

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