GENERAL INFO

Title: 000288958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21BrO
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: -862.193846815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3697 0.1927 -4.2152 4.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8063 -134.8461 -144.1857 -6.7990 -0.8132 5.8141

JOB |

Energies

Energy Value Units
SCF Done: -862.193837969 Eh
Zero-point correction 0.350980 Eh
Thermal correction to Energy 0.371737 Eh
Thermal correction to Enthalpy 0.372681 Eh
Thermal correction to Gibbs Free Energy 0.301299 Eh
Sum of electronic and zero-point Energies -861.842858 Eh
Sum of electronic and thermal Energies -861.822101 Eh
Sum of electronic and thermal Enthalpies -861.821157 Eh
Sum of electronic and thermal Free Energies -861.892539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 -1.6333 4.0702 4.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9464 -138.6128 -139.4498 7.1056 1.8306 4.2306

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