GENERAL INFO

Title: 000067381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Br 1 O 2
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: -862.404006843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6891 -1.4390 -1.0207 1.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3360 -136.2708 -138.1278 -9.6901 -6.4764 -1.1901

JOB |

Energies

Energy Value Units
SCF Done: -862.403931319 Eh
Zero-point correction 0.369485 Eh
Thermal correction to Energy 0.388928 Eh
Thermal correction to Enthalpy 0.389872 Eh
Thermal correction to Gibbs Free Energy 0.322688 Eh
Sum of electronic and zero-point Energies -862.034447 Eh
Sum of electronic and thermal Energies -862.015004 Eh
Sum of electronic and thermal Enthalpies -862.014059 Eh
Sum of electronic and thermal Free Energies -862.081243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7721 0.9759 -1.4280 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9608 -136.5770 -138.2729 -5.7234 9.9156 0.9584

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