GENERAL INFO

Title: 000246693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrO4
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: -855.690339072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -3.0154 -0.6336 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0696 -116.1587 -126.3163 -2.8294 0.3390 -3.7775

JOB |

Energies

Energy Value Units
SCF Done: -855.690382323 Eh
Zero-point correction 0.259407 Eh
Thermal correction to Energy 0.279484 Eh
Thermal correction to Enthalpy 0.280428 Eh
Thermal correction to Gibbs Free Energy 0.206749 Eh
Sum of electronic and zero-point Energies -855.430976 Eh
Sum of electronic and thermal Energies -855.410898 Eh
Sum of electronic and thermal Enthalpies -855.409954 Eh
Sum of electronic and thermal Free Energies -855.483633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6734 2.9761 -0.4888 3.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1463 -115.0963 -121.7627 7.4579 6.7187 -3.7822

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