GENERAL INFO

Title: 000247127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17BrO2
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: -1049.07783959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 2.2994 0.3262 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9625 -146.8651 -162.5863 14.2260 1.1597 -2.8281

JOB |

Energies

Energy Value Units
SCF Done: -1049.07783358 Eh
Zero-point correction 0.328203 Eh
Thermal correction to Energy 0.350659 Eh
Thermal correction to Enthalpy 0.351603 Eh
Thermal correction to Gibbs Free Energy 0.272863 Eh
Sum of electronic and zero-point Energies -1048.749631 Eh
Sum of electronic and thermal Energies -1048.727175 Eh
Sum of electronic and thermal Enthalpies -1048.726231 Eh
Sum of electronic and thermal Free Energies -1048.804971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1834 2.3073 -0.2462 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6332 -145.1354 -162.4050 -13.8323 0.6447 3.4029

Report data Creative Commons License
This HTML file Creative Commons License