GENERAL INFO

Title: 000113178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Br 1 O 4
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: -589.232633263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 -0.2059 -4.2150 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9107 -79.9478 -82.6307 0.8155 -5.5882 -6.6500

JOB |

Energies

Energy Value Units
SCF Done: -589.232550994 Eh
Zero-point correction 0.217997 Eh
Thermal correction to Energy 0.234237 Eh
Thermal correction to Enthalpy 0.235181 Eh
Thermal correction to Gibbs Free Energy 0.172438 Eh
Sum of electronic and zero-point Energies -589.014554 Eh
Sum of electronic and thermal Energies -588.998314 Eh
Sum of electronic and thermal Enthalpies -588.997370 Eh
Sum of electronic and thermal Free Energies -589.060113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7696 -3.9617 -1.4554 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7723 -82.4315 -76.0544 -4.8020 -2.6572 4.2021

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