GENERAL INFO

Title: 000272788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19BrO4
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: -858.060727078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3566 -1.8725 0.9078 3.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4204 -113.6688 -129.1318 -2.9462 -8.0222 -1.9609

JOB |

Energies

Energy Value Units
SCF Done: -858.060629771 Eh
Zero-point correction 0.304127 Eh
Thermal correction to Energy 0.325773 Eh
Thermal correction to Enthalpy 0.326717 Eh
Thermal correction to Gibbs Free Energy 0.248797 Eh
Sum of electronic and zero-point Energies -857.756503 Eh
Sum of electronic and thermal Energies -857.734857 Eh
Sum of electronic and thermal Enthalpies -857.733913 Eh
Sum of electronic and thermal Free Energies -857.811832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2261 -2.0500 0.8515 3.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9985 -114.2328 -128.5031 -3.8988 -9.1529 -1.0184

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