GENERAL INFO

Title: 000288881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19BrO
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: -822.942083144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0850 -3.1917 -0.2389 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8695 -134.2998 -135.5569 -9.5834 -1.8399 -4.1504

JOB |

Energies

Energy Value Units
SCF Done: -822.942066471 Eh
Zero-point correction 0.325292 Eh
Thermal correction to Energy 0.343909 Eh
Thermal correction to Enthalpy 0.344853 Eh
Thermal correction to Gibbs Free Energy 0.276850 Eh
Sum of electronic and zero-point Energies -822.616775 Eh
Sum of electronic and thermal Energies -822.598157 Eh
Sum of electronic and thermal Enthalpies -822.597213 Eh
Sum of electronic and thermal Free Energies -822.665217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0358 -1.9733 -2.5605 3.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2978 -131.8240 -137.7342 -3.0139 -7.0835 1.0192

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