GENERAL INFO

Title: 000230155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Br2O4
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: -869.656779940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9100 1.7525 3.4111 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4629 -133.0170 -140.9684 -4.1837 1.3061 1.9998

JOB |

Energies

Energy Value Units
SCF Done: -869.656649621 Eh
Zero-point correction 0.272152 Eh
Thermal correction to Energy 0.293844 Eh
Thermal correction to Enthalpy 0.294788 Eh
Thermal correction to Gibbs Free Energy 0.216367 Eh
Sum of electronic and zero-point Energies -869.384497 Eh
Sum of electronic and thermal Energies -869.362806 Eh
Sum of electronic and thermal Enthalpies -869.361862 Eh
Sum of electronic and thermal Free Energies -869.440282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9387 2.8671 2.5133 4.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9565 -129.1211 -141.4081 -0.4572 2.7006 1.3194

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