GENERAL INFO

Title: 000065181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1 Cl 1 N 1 O 6
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: -1520.60811630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7843 -4.8982 -2.2822 6.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0985 -149.0598 -152.4361 11.7006 -3.1859 2.1428

JOB |

Energies

Energy Value Units
SCF Done: -1520.60818085 Eh
Zero-point correction 0.277979 Eh
Thermal correction to Energy 0.300383 Eh
Thermal correction to Enthalpy 0.301327 Eh
Thermal correction to Gibbs Free Energy 0.224225 Eh
Sum of electronic and zero-point Energies -1520.330202 Eh
Sum of electronic and thermal Energies -1520.307798 Eh
Sum of electronic and thermal Enthalpies -1520.306854 Eh
Sum of electronic and thermal Free Energies -1520.383956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8651 5.5017 -2.2449 6.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0376 -141.7423 -152.3037 5.4435 4.8465 -2.1371

Report data Creative Commons License
This HTML file Creative Commons License