GENERAL INFO

Title: 000117713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -701.050109352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 -0.1047 1.7611 2.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7559 -82.4779 -97.6353 7.2652 4.7132 -4.7465

JOB |

Energies

Energy Value Units
SCF Done: -701.050108286 Eh
Zero-point correction 0.191785 Eh
Thermal correction to Energy 0.208177 Eh
Thermal correction to Enthalpy 0.209121 Eh
Thermal correction to Gibbs Free Energy 0.146026 Eh
Sum of electronic and zero-point Energies -700.858324 Eh
Sum of electronic and thermal Energies -700.841932 Eh
Sum of electronic and thermal Enthalpies -700.840987 Eh
Sum of electronic and thermal Free Energies -700.904082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6725 -0.1327 1.7914 2.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3572 -82.3036 -97.7497 7.1158 3.4099 -4.6553

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