GENERAL INFO

Title: 000037840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 6 O 2
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: -768.043825190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0015 -2.3708 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4766 -182.3304 -178.5219 -2.1514 -0.0011 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -768.043822503 Eh
Zero-point correction 0.179399 Eh
Thermal correction to Energy 0.203125 Eh
Thermal correction to Enthalpy 0.204069 Eh
Thermal correction to Gibbs Free Energy 0.115592 Eh
Sum of electronic and zero-point Energies -767.864424 Eh
Sum of electronic and thermal Energies -767.840698 Eh
Sum of electronic and thermal Enthalpies -767.839753 Eh
Sum of electronic and thermal Free Energies -767.928231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0002 2.3709 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4934 -182.3136 -178.2664 2.1585 0.0007 -0.0008

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