GENERAL INFO

Title: 000180874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1015.05921323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4217 -0.4436 -2.0342 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6925 -152.3894 -148.7092 2.5706 -3.2218 3.8445

JOB |

Energies

Energy Value Units
SCF Done: -1015.05913809 Eh
Zero-point correction 0.414221 Eh
Thermal correction to Energy 0.440373 Eh
Thermal correction to Enthalpy 0.441317 Eh
Thermal correction to Gibbs Free Energy 0.352071 Eh
Sum of electronic and zero-point Energies -1014.644917 Eh
Sum of electronic and thermal Energies -1014.618765 Eh
Sum of electronic and thermal Enthalpies -1014.617821 Eh
Sum of electronic and thermal Free Energies -1014.707067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 0.1471 -2.0797 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6851 -153.9740 -145.7986 4.4097 -1.5329 2.0778

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