GENERAL INFO

Title: 000254452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17BrO3
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: -933.970777348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 -1.3531 2.7937 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4491 -125.5981 -135.4264 7.3258 -0.3156 -6.2908

JOB |

Energies

Energy Value Units
SCF Done: -933.970722456 Eh
Zero-point correction 0.301709 Eh
Thermal correction to Energy 0.323161 Eh
Thermal correction to Enthalpy 0.324105 Eh
Thermal correction to Gibbs Free Energy 0.245012 Eh
Sum of electronic and zero-point Energies -933.669014 Eh
Sum of electronic and thermal Energies -933.647561 Eh
Sum of electronic and thermal Enthalpies -933.646617 Eh
Sum of electronic and thermal Free Energies -933.725711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8102 -1.3553 -2.7058 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3436 -125.7196 -135.4871 -8.2345 -3.1609 5.5324

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