GENERAL INFO

Title: 000226009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27BrO3
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: -1054.10082580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4428 -2.1451 -0.1204 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9447 -155.2292 -158.6808 -4.8859 -22.2765 2.7377

JOB |

Energies

Energy Value Units
SCF Done: -1054.10079611 Eh
Zero-point correction 0.432796 Eh
Thermal correction to Energy 0.457311 Eh
Thermal correction to Enthalpy 0.458255 Eh
Thermal correction to Gibbs Free Energy 0.379789 Eh
Sum of electronic and zero-point Energies -1053.668000 Eh
Sum of electronic and thermal Energies -1053.643485 Eh
Sum of electronic and thermal Enthalpies -1053.642541 Eh
Sum of electronic and thermal Free Energies -1053.721007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4446 2.1412 0.1091 4.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1054 -154.6311 -158.3655 -5.9582 19.8404 -3.1492

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