GENERAL INFO

Title: 000194199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1090.01259834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0810 5.5287 -2.8094 6.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0732 -154.5177 -160.1102 -5.4494 5.1424 2.3427

JOB |

Energies

Energy Value Units
SCF Done: -1090.01234174 Eh
Zero-point correction 0.410540 Eh
Thermal correction to Energy 0.434431 Eh
Thermal correction to Enthalpy 0.435375 Eh
Thermal correction to Gibbs Free Energy 0.353187 Eh
Sum of electronic and zero-point Energies -1089.601802 Eh
Sum of electronic and thermal Energies -1089.577911 Eh
Sum of electronic and thermal Enthalpies -1089.576967 Eh
Sum of electronic and thermal Free Energies -1089.659155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 5.5816 -3.4088 6.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8448 -162.6627 -161.2489 -26.6939 4.5580 2.1075

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