GENERAL INFO

Title: 000253088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2O3
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: -869.427652435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9850 -4.8392 -4.3758 6.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4544 -141.6890 -136.4523 2.1585 -0.8687 14.7986

JOB |

Energies

Energy Value Units
SCF Done: -869.427685316 Eh
Zero-point correction 0.258301 Eh
Thermal correction to Energy 0.279028 Eh
Thermal correction to Enthalpy 0.279972 Eh
Thermal correction to Gibbs Free Energy 0.204533 Eh
Sum of electronic and zero-point Energies -869.169384 Eh
Sum of electronic and thermal Energies -869.148658 Eh
Sum of electronic and thermal Enthalpies -869.147713 Eh
Sum of electronic and thermal Free Energies -869.223152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8988 -3.6062 5.4518 6.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4271 -148.8639 -127.9773 1.4539 2.5783 -12.0554

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