GENERAL INFO

Title: 000066404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1129.25629713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3143 0.0424 2.4344 3.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6715 -163.5210 -167.1273 13.2182 -7.6815 -0.7510

JOB |

Energies

Energy Value Units
SCF Done: -1129.25633991 Eh
Zero-point correction 0.438884 Eh
Thermal correction to Energy 0.464152 Eh
Thermal correction to Enthalpy 0.465097 Eh
Thermal correction to Gibbs Free Energy 0.380203 Eh
Sum of electronic and zero-point Energies -1128.817456 Eh
Sum of electronic and thermal Energies -1128.792188 Eh
Sum of electronic and thermal Enthalpies -1128.791243 Eh
Sum of electronic and thermal Free Energies -1128.876137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1892 0.2870 -2.5317 3.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0325 -162.8704 -168.2355 -12.6684 -5.9068 1.0309

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