GENERAL INFO

Title: 000178698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -969.883757359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8871 0.7003 1.0831 3.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1689 -124.3564 -142.4559 21.6977 -2.6196 5.8631

JOB |

Energies

Energy Value Units
SCF Done: -969.883723969 Eh
Zero-point correction 0.281235 Eh
Thermal correction to Energy 0.300487 Eh
Thermal correction to Enthalpy 0.301432 Eh
Thermal correction to Gibbs Free Energy 0.233146 Eh
Sum of electronic and zero-point Energies -969.602489 Eh
Sum of electronic and thermal Energies -969.583236 Eh
Sum of electronic and thermal Enthalpies -969.582292 Eh
Sum of electronic and thermal Free Energies -969.650578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 0.7120 -0.9723 3.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3114 -132.3019 -138.6823 -22.8203 3.9193 -11.0830

Report data Creative Commons License
This HTML file Creative Commons License