GENERAL INFO

Title: 000133489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 Br 1 O 2
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: -982.568377284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1096 0.1935 -0.0331 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2251 -166.5242 -148.8940 -26.0478 -1.5777 -2.1266

JOB |

Energies

Energy Value Units
SCF Done: -982.568346273 Eh
Zero-point correction 0.492275 Eh
Thermal correction to Energy 0.520021 Eh
Thermal correction to Enthalpy 0.520965 Eh
Thermal correction to Gibbs Free Energy 0.425531 Eh
Sum of electronic and zero-point Energies -982.076071 Eh
Sum of electronic and thermal Energies -982.048326 Eh
Sum of electronic and thermal Enthalpies -982.047381 Eh
Sum of electronic and thermal Free Energies -982.142816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1016 -0.2653 0.0394 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8114 -165.0278 -148.7206 24.4172 0.0660 -1.1783

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