GENERAL INFO

Title: 000264824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO
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: -554.151425859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9583 -1.6006 0.9802 3.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1610 -81.3888 -101.6184 -4.0338 1.4159 -1.2082

JOB |

Energies

Energy Value Units
SCF Done: -554.151418816 Eh
Zero-point correction 0.234457 Eh
Thermal correction to Energy 0.249572 Eh
Thermal correction to Enthalpy 0.250516 Eh
Thermal correction to Gibbs Free Energy 0.191032 Eh
Sum of electronic and zero-point Energies -553.916962 Eh
Sum of electronic and thermal Energies -553.901847 Eh
Sum of electronic and thermal Enthalpies -553.900903 Eh
Sum of electronic and thermal Free Energies -553.960387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 -1.4668 -1.7371 3.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6738 -80.6193 -103.0940 1.8446 -0.9829 -1.2153

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