GENERAL INFO

Title: 000262287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrO7
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: -1081.13651683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8326 -0.1017 2.7509 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1006 -131.4299 -138.1020 13.4656 12.4638 -2.3320

JOB |

Energies

Energy Value Units
SCF Done: -1081.13651215 Eh
Zero-point correction 0.267749 Eh
Thermal correction to Energy 0.292340 Eh
Thermal correction to Enthalpy 0.293284 Eh
Thermal correction to Gibbs Free Energy 0.209487 Eh
Sum of electronic and zero-point Energies -1080.868764 Eh
Sum of electronic and thermal Energies -1080.844173 Eh
Sum of electronic and thermal Enthalpies -1080.843228 Eh
Sum of electronic and thermal Free Energies -1080.927025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 -0.7410 -2.2879 2.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9233 -115.9629 -129.7258 -2.0383 5.1086 -9.2838

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