GENERAL INFO

Title: 000286127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17BrO2
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: -630.537835871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 1.5593 2.3350 2.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3623 -107.8177 -99.3465 -12.2555 0.1474 -1.3412

JOB |

Energies

Energy Value Units
SCF Done: -630.537906862 Eh
Zero-point correction 0.268306 Eh
Thermal correction to Energy 0.281956 Eh
Thermal correction to Enthalpy 0.282900 Eh
Thermal correction to Gibbs Free Energy 0.228127 Eh
Sum of electronic and zero-point Energies -630.269600 Eh
Sum of electronic and thermal Energies -630.255951 Eh
Sum of electronic and thermal Enthalpies -630.255007 Eh
Sum of electronic and thermal Free Energies -630.309780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6973 1.2495 1.8839 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4895 -92.5547 -99.4387 -4.9581 4.8063 -0.1132

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