GENERAL INFO

Title: 000290968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21BrO4
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: -1087.60626025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5913 -2.7779 -2.7864 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4452 -151.8537 -147.7620 -6.6301 -2.3231 -16.1491

JOB |

Energies

Energy Value Units
SCF Done: -1087.60628478 Eh
Zero-point correction 0.360944 Eh
Thermal correction to Energy 0.386407 Eh
Thermal correction to Enthalpy 0.387351 Eh
Thermal correction to Gibbs Free Energy 0.302417 Eh
Sum of electronic and zero-point Energies -1087.245340 Eh
Sum of electronic and thermal Energies -1087.219878 Eh
Sum of electronic and thermal Enthalpies -1087.218934 Eh
Sum of electronic and thermal Free Energies -1087.303868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9868 3.4372 -0.2480 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7447 -158.2910 -141.8591 -5.3649 -3.0342 10.9655

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