GENERAL INFO

Title: 000227446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrO4
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: -968.624013338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -3.7407 -0.3328 3.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9111 -137.2411 -142.1864 6.4172 23.7445 -4.5875

JOB |

Energies

Energy Value Units
SCF Done: -968.624034760 Eh
Zero-point correction 0.255312 Eh
Thermal correction to Energy 0.275497 Eh
Thermal correction to Enthalpy 0.276441 Eh
Thermal correction to Gibbs Free Energy 0.204502 Eh
Sum of electronic and zero-point Energies -968.368723 Eh
Sum of electronic and thermal Energies -968.348538 Eh
Sum of electronic and thermal Enthalpies -968.347594 Eh
Sum of electronic and thermal Free Energies -968.419532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4290 3.7040 0.5431 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0778 -141.4428 -139.1546 10.1316 -20.0216 9.7424

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