GENERAL INFO

Title: 000278350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Br3O4
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: -882.448256112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6557 0.3291 1.1489 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0342 -140.0345 -154.4327 -9.8182 -1.7069 -6.3207

JOB |

Energies

Energy Value Units
SCF Done: -882.448258071 Eh
Zero-point correction 0.262082 Eh
Thermal correction to Energy 0.285879 Eh
Thermal correction to Enthalpy 0.286823 Eh
Thermal correction to Gibbs Free Energy 0.203006 Eh
Sum of electronic and zero-point Energies -882.186176 Eh
Sum of electronic and thermal Energies -882.162379 Eh
Sum of electronic and thermal Enthalpies -882.161435 Eh
Sum of electronic and thermal Free Energies -882.245253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6405 -0.3300 -1.1706 2.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8837 -140.0592 -152.6414 10.0132 -0.1483 -6.7184

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