GENERAL INFO

Title: 000288967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19BrO
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: -860.992365996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9134 1.2352 4.1340 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8334 -137.4396 -142.2248 8.3363 -1.5200 4.9876

JOB |

Energies

Energy Value Units
SCF Done: -860.992353007 Eh
Zero-point correction 0.327196 Eh
Thermal correction to Energy 0.347317 Eh
Thermal correction to Enthalpy 0.348262 Eh
Thermal correction to Gibbs Free Energy 0.276027 Eh
Sum of electronic and zero-point Energies -860.665157 Eh
Sum of electronic and thermal Energies -860.645036 Eh
Sum of electronic and thermal Enthalpies -860.644091 Eh
Sum of electronic and thermal Free Energies -860.716326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2628 -1.5833 3.8275 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1327 -141.6504 -135.5860 7.8775 4.1327 1.0574

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