GENERAL INFO

Title: 000082549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Br 1 O 3
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: -512.947748077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6570 0.5868 1.8250 4.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6187 -66.8708 -81.9195 -2.4489 0.0542 1.5189

JOB |

Energies

Energy Value Units
SCF Done: -512.947770542 Eh
Zero-point correction 0.193842 Eh
Thermal correction to Energy 0.207627 Eh
Thermal correction to Enthalpy 0.208571 Eh
Thermal correction to Gibbs Free Energy 0.147921 Eh
Sum of electronic and zero-point Energies -512.753928 Eh
Sum of electronic and thermal Energies -512.740144 Eh
Sum of electronic and thermal Enthalpies -512.739199 Eh
Sum of electronic and thermal Free Energies -512.799849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3968 -0.3066 -2.3272 4.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9361 -69.6201 -80.4639 3.0193 -2.6195 -6.1654

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