GENERAL INFO

Title: 000290105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19BrO2
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: -936.160982249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2523 -1.1238 -3.1937 3.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2640 -142.8668 -149.4445 2.2171 6.7221 -12.1902

JOB |

Energies

Energy Value Units
SCF Done: -936.160935025 Eh
Zero-point correction 0.335930 Eh
Thermal correction to Energy 0.355286 Eh
Thermal correction to Enthalpy 0.356231 Eh
Thermal correction to Gibbs Free Energy 0.285511 Eh
Sum of electronic and zero-point Energies -935.825005 Eh
Sum of electronic and thermal Energies -935.805649 Eh
Sum of electronic and thermal Enthalpies -935.804704 Eh
Sum of electronic and thermal Free Energies -935.875424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7799 2.1933 0.7048 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9867 -156.2536 -135.4817 3.6324 -1.4412 -3.8430

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