GENERAL INFO

Title: 000102480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -822.441823254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5144 -3.9689 1.6302 4.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1794 -119.6275 -121.6393 -7.7393 0.9814 2.0447

JOB |

Energies

Energy Value Units
SCF Done: -822.441814014 Eh
Zero-point correction 0.342257 Eh
Thermal correction to Energy 0.364495 Eh
Thermal correction to Enthalpy 0.365439 Eh
Thermal correction to Gibbs Free Energy 0.284946 Eh
Sum of electronic and zero-point Energies -822.099557 Eh
Sum of electronic and thermal Energies -822.077319 Eh
Sum of electronic and thermal Enthalpies -822.076375 Eh
Sum of electronic and thermal Free Energies -822.156868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 3.8337 -2.0134 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8366 -117.5351 -122.2843 4.2117 0.2984 1.7971

Report data Creative Commons License
This HTML file Creative Commons License