GENERAL INFO

Title: 000229393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25BrO4
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: -975.793686131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5999 -1.4113 1.0532 1.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9270 -136.6623 -142.1147 5.9982 -3.3808 3.6180

JOB |

Energies

Energy Value Units
SCF Done: -975.793639610 Eh
Zero-point correction 0.387984 Eh
Thermal correction to Energy 0.412690 Eh
Thermal correction to Enthalpy 0.413634 Eh
Thermal correction to Gibbs Free Energy 0.329280 Eh
Sum of electronic and zero-point Energies -975.405656 Eh
Sum of electronic and thermal Energies -975.380950 Eh
Sum of electronic and thermal Enthalpies -975.380006 Eh
Sum of electronic and thermal Free Energies -975.464359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7810 1.4977 -0.7808 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1457 -135.8125 -140.2744 -5.6201 2.4230 3.3998

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