GENERAL INFO

Title: 000051854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 O 4
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: -930.589083576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 -0.2422 -2.8127 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2750 -127.6309 -130.5262 7.9646 -1.3724 -3.4342

JOB |

Energies

Energy Value Units
SCF Done: -930.588997512 Eh
Zero-point correction 0.249791 Eh
Thermal correction to Energy 0.269200 Eh
Thermal correction to Enthalpy 0.270144 Eh
Thermal correction to Gibbs Free Energy 0.196185 Eh
Sum of electronic and zero-point Energies -930.339206 Eh
Sum of electronic and thermal Energies -930.319798 Eh
Sum of electronic and thermal Enthalpies -930.318853 Eh
Sum of electronic and thermal Free Energies -930.392812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9190 -0.6356 -2.8640 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9984 -125.8128 -131.6772 7.1858 -3.5615 2.5560

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