GENERAL INFO

Title: 000134491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 Br 1 O 4
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: -1131.63718940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 5.7659 3.9353 7.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4716 -176.7880 -164.7308 -8.6213 3.4639 -1.2356

JOB |

Energies

Energy Value Units
SCF Done: -1131.63719088 Eh
Zero-point correction 0.481515 Eh
Thermal correction to Energy 0.507992 Eh
Thermal correction to Enthalpy 0.508936 Eh
Thermal correction to Gibbs Free Energy 0.426805 Eh
Sum of electronic and zero-point Energies -1131.155676 Eh
Sum of electronic and thermal Energies -1131.129199 Eh
Sum of electronic and thermal Enthalpies -1131.128255 Eh
Sum of electronic and thermal Free Energies -1131.210386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3609 -5.0337 4.8644 7.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7087 -176.6455 -164.4675 -10.4181 2.3191 4.2644

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