GENERAL INFO

Title: 000225885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21BrO4
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: -1011.43743724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 2.7067 1.0497 2.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2224 -145.6442 -143.0742 -6.1013 1.2806 -2.6497

JOB |

Energies

Energy Value Units
SCF Done: -1011.43743852 Eh
Zero-point correction 0.346939 Eh
Thermal correction to Energy 0.371603 Eh
Thermal correction to Enthalpy 0.372547 Eh
Thermal correction to Gibbs Free Energy 0.288064 Eh
Sum of electronic and zero-point Energies -1011.090499 Eh
Sum of electronic and thermal Energies -1011.065835 Eh
Sum of electronic and thermal Enthalpies -1011.064891 Eh
Sum of electronic and thermal Free Energies -1011.149374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7530 -2.2285 1.8612 2.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1732 -142.3187 -144.9115 -5.7210 1.1222 2.0467

Report data Creative Commons License
This HTML file Creative Commons License