GENERAL INFO

Title: 000240135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO4
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: -740.303188936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8610 2.3781 -1.3881 4.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9494 -100.9453 -106.5297 -4.7262 -3.0118 4.1148

JOB |

Energies

Energy Value Units
SCF Done: -740.303195516 Eh
Zero-point correction 0.221247 Eh
Thermal correction to Energy 0.237808 Eh
Thermal correction to Enthalpy 0.238752 Eh
Thermal correction to Gibbs Free Energy 0.171378 Eh
Sum of electronic and zero-point Energies -740.081949 Eh
Sum of electronic and thermal Energies -740.065388 Eh
Sum of electronic and thermal Enthalpies -740.064444 Eh
Sum of electronic and thermal Free Energies -740.131817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1701 -1.2061 -1.9077 4.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7378 -97.7396 -108.5798 -10.8670 -0.3564 -3.3043

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