GENERAL INFO

Title: 000039161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Br 1 O 4
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: -894.924192083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6110 2.3622 0.8520 6.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6398 -129.4725 -129.5650 -3.0319 -8.3459 5.7190

JOB |

Energies

Energy Value Units
SCF Done: -894.924207149 Eh
Zero-point correction 0.286836 Eh
Thermal correction to Energy 0.308326 Eh
Thermal correction to Enthalpy 0.309270 Eh
Thermal correction to Gibbs Free Energy 0.231077 Eh
Sum of electronic and zero-point Energies -894.637371 Eh
Sum of electronic and thermal Energies -894.615881 Eh
Sum of electronic and thermal Enthalpies -894.614937 Eh
Sum of electronic and thermal Free Energies -894.693131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5726 -2.1281 1.4845 6.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6662 -133.6079 -125.8691 -0.7235 7.1669 -4.7450

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