GENERAL INFO

Title: 000226911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21BrO3
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: -669.960905685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8226 1.1778 0.6770 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6872 -104.3857 -104.5838 11.4593 2.9508 0.4403

JOB |

Energies

Energy Value Units
SCF Done: -669.960863243 Eh
Zero-point correction 0.304435 Eh
Thermal correction to Energy 0.324275 Eh
Thermal correction to Enthalpy 0.325220 Eh
Thermal correction to Gibbs Free Energy 0.249430 Eh
Sum of electronic and zero-point Energies -669.656428 Eh
Sum of electronic and thermal Energies -669.636588 Eh
Sum of electronic and thermal Enthalpies -669.635644 Eh
Sum of electronic and thermal Free Energies -669.711433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 1.0238 -1.1687 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5667 -105.1796 -105.0949 -6.3191 6.5919 0.1211

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