GENERAL INFO

Title: 000181008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 Cl 1 O 3
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: -1241.07965795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 -1.9284 0.3528 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4007 -127.8005 -122.4549 13.0137 -10.3283 -2.9878

JOB |

Energies

Energy Value Units
SCF Done: -1241.07963820 Eh
Zero-point correction 0.267821 Eh
Thermal correction to Energy 0.288343 Eh
Thermal correction to Enthalpy 0.289288 Eh
Thermal correction to Gibbs Free Energy 0.215348 Eh
Sum of electronic and zero-point Energies -1240.811817 Eh
Sum of electronic and thermal Energies -1240.791295 Eh
Sum of electronic and thermal Enthalpies -1240.790351 Eh
Sum of electronic and thermal Free Energies -1240.864290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8688 -1.8075 0.8318 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0573 -127.6581 -123.3583 9.5682 -11.8429 -0.8471

Report data Creative Commons License
This HTML file Creative Commons License