GENERAL INFO

Title: 000257229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21BrO4
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: -935.401117283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5305 -0.0388 1.9494 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4739 -115.6828 -136.1427 -6.5361 -5.1257 -4.3074

JOB |

Energies

Energy Value Units
SCF Done: -935.401073410 Eh
Zero-point correction 0.338446 Eh
Thermal correction to Energy 0.361718 Eh
Thermal correction to Enthalpy 0.362662 Eh
Thermal correction to Gibbs Free Energy 0.281114 Eh
Sum of electronic and zero-point Energies -935.062627 Eh
Sum of electronic and thermal Energies -935.039355 Eh
Sum of electronic and thermal Enthalpies -935.038411 Eh
Sum of electronic and thermal Free Energies -935.119960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9072 -0.4375 2.5244 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9252 -115.3639 -134.4422 -5.2910 3.7850 4.5254

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