GENERAL INFO

Title: 000251274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO4
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: -705.823350686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1303 -0.4588 0.9855 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5800 -97.5303 -107.6601 -10.1238 -3.7777 -1.3669

JOB |

Energies

Energy Value Units
SCF Done: -705.823304490 Eh
Zero-point correction 0.282003 Eh
Thermal correction to Energy 0.300172 Eh
Thermal correction to Enthalpy 0.301116 Eh
Thermal correction to Gibbs Free Energy 0.229375 Eh
Sum of electronic and zero-point Energies -705.541302 Eh
Sum of electronic and thermal Energies -705.523133 Eh
Sum of electronic and thermal Enthalpies -705.522189 Eh
Sum of electronic and thermal Free Energies -705.593929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2870 -0.7235 0.5282 1.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1474 -106.6426 -98.0452 -6.7139 -9.6431 1.3916

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