GENERAL INFO

Title: 000272135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO3
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: -664.010754123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0708 -2.6354 -0.4176 2.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4156 -97.7947 -100.3633 2.0972 -2.7345 0.6373

JOB |

Energies

Energy Value Units
SCF Done: -664.010751117 Eh
Zero-point correction 0.195985 Eh
Thermal correction to Energy 0.210644 Eh
Thermal correction to Enthalpy 0.211588 Eh
Thermal correction to Gibbs Free Energy 0.150679 Eh
Sum of electronic and zero-point Energies -663.814767 Eh
Sum of electronic and thermal Energies -663.800107 Eh
Sum of electronic and thermal Enthalpies -663.799163 Eh
Sum of electronic and thermal Free Energies -663.860072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4640 -2.4968 -1.3484 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0656 -96.2037 -99.7356 -2.4019 -2.0127 2.2848

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