GENERAL INFO

Title: 000257897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO3
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: -817.375703688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1629 -2.9789 1.7667 4.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3311 -110.9694 -122.4068 9.1797 -2.2610 -0.4315

JOB |

Energies

Energy Value Units
SCF Done: -817.375663952 Eh
Zero-point correction 0.239517 Eh
Thermal correction to Energy 0.257676 Eh
Thermal correction to Enthalpy 0.258620 Eh
Thermal correction to Gibbs Free Energy 0.191211 Eh
Sum of electronic and zero-point Energies -817.136147 Eh
Sum of electronic and thermal Energies -817.117988 Eh
Sum of electronic and thermal Enthalpies -817.117043 Eh
Sum of electronic and thermal Free Energies -817.184453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2515 -3.8401 1.4776 4.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4693 -107.7629 -122.0464 11.3086 -3.1222 0.2557

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