GENERAL INFO

Title: 000073628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1170.85676678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0912 -2.3476 1.6152 2.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4834 -184.2408 -177.3931 -1.4165 17.3132 -13.7651

JOB |

Energies

Energy Value Units
SCF Done: -1170.85678143 Eh
Zero-point correction 0.508267 Eh
Thermal correction to Energy 0.536143 Eh
Thermal correction to Enthalpy 0.537087 Eh
Thermal correction to Gibbs Free Energy 0.450213 Eh
Sum of electronic and zero-point Energies -1170.348515 Eh
Sum of electronic and thermal Energies -1170.320638 Eh
Sum of electronic and thermal Enthalpies -1170.319694 Eh
Sum of electronic and thermal Free Energies -1170.406568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4274 -2.4156 -1.4550 2.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9661 -179.6774 -180.6201 4.0739 13.2007 16.9644

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