GENERAL INFO

Title: 000285849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO4
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: -739.098672433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3249 2.6534 0.1945 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3064 -103.0672 -102.5617 4.2363 -0.8772 -4.5880

JOB |

Energies

Energy Value Units
SCF Done: -739.098698853 Eh
Zero-point correction 0.197025 Eh
Thermal correction to Energy 0.213963 Eh
Thermal correction to Enthalpy 0.214907 Eh
Thermal correction to Gibbs Free Energy 0.150217 Eh
Sum of electronic and zero-point Energies -738.901673 Eh
Sum of electronic and thermal Energies -738.884736 Eh
Sum of electronic and thermal Enthalpies -738.883792 Eh
Sum of electronic and thermal Free Energies -738.948481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5499 -2.2525 0.0625 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4276 -99.8236 -101.9712 1.5872 1.1312 4.4340

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