GENERAL INFO

Title: 000240470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO4
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: -931.745031602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5162 0.0163 -4.1187 5.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4411 -124.7837 -136.1925 0.0738 7.1151 -1.2374

JOB |

Energies

Energy Value Units
SCF Done: -931.744995484 Eh
Zero-point correction 0.270047 Eh
Thermal correction to Energy 0.291419 Eh
Thermal correction to Enthalpy 0.292363 Eh
Thermal correction to Gibbs Free Energy 0.217289 Eh
Sum of electronic and zero-point Energies -931.474949 Eh
Sum of electronic and thermal Energies -931.453576 Eh
Sum of electronic and thermal Enthalpies -931.452632 Eh
Sum of electronic and thermal Free Energies -931.527707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7407 -4.6483 -0.4607 5.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4564 -134.7592 -125.7592 -11.1356 -1.9677 -3.8168

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