GENERAL INFO

Title: 000288777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17BrO
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: -783.679408917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6261 -0.1904 3.7847 5.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4204 -116.6266 -136.7436 -1.0891 2.1803 1.8298

JOB |

Energies

Energy Value Units
SCF Done: -783.679430846 Eh
Zero-point correction 0.294899 Eh
Thermal correction to Energy 0.312909 Eh
Thermal correction to Enthalpy 0.313853 Eh
Thermal correction to Gibbs Free Energy 0.248268 Eh
Sum of electronic and zero-point Energies -783.384531 Eh
Sum of electronic and thermal Energies -783.366522 Eh
Sum of electronic and thermal Enthalpies -783.365578 Eh
Sum of electronic and thermal Free Energies -783.431163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7771 1.0620 3.4810 5.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0543 -118.2003 -133.3677 -3.2600 -1.8425 -5.0665

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