GENERAL INFO

Title: 000232864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21BrO
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: -824.149050695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6622 2.7410 -0.0414 7.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2133 -127.1508 -136.8723 13.4949 0.6496 0.8731

JOB |

Energies

Energy Value Units
SCF Done: -824.149072397 Eh
Zero-point correction 0.346607 Eh
Thermal correction to Energy 0.366739 Eh
Thermal correction to Enthalpy 0.367683 Eh
Thermal correction to Gibbs Free Energy 0.296126 Eh
Sum of electronic and zero-point Energies -823.802466 Eh
Sum of electronic and thermal Energies -823.782334 Eh
Sum of electronic and thermal Enthalpies -823.781390 Eh
Sum of electronic and thermal Free Energies -823.852947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5223 3.0585 -0.0027 7.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0040 -128.9466 -136.8699 12.4086 1.1826 0.6647

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