GENERAL INFO

Title: 000090379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 O 3
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: -665.144389700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 1.8448 -4.3011 4.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5173 -92.8732 -103.1803 -0.8800 4.3514 3.3801

JOB |

Energies

Energy Value Units
SCF Done: -665.144344384 Eh
Zero-point correction 0.217903 Eh
Thermal correction to Energy 0.232731 Eh
Thermal correction to Enthalpy 0.233675 Eh
Thermal correction to Gibbs Free Energy 0.174039 Eh
Sum of electronic and zero-point Energies -664.926441 Eh
Sum of electronic and thermal Energies -664.911613 Eh
Sum of electronic and thermal Enthalpies -664.910669 Eh
Sum of electronic and thermal Free Energies -664.970305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6892 4.5038 -0.3413 4.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9658 -89.2435 -92.3610 -9.2604 1.6609 1.0686

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