GENERAL INFO

Title: 000193733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1207.75450718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6064 2.8370 0.3305 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6586 -182.7506 -172.0181 -13.2399 15.1196 4.4752

JOB |

Energies

Energy Value Units
SCF Done: -1207.75450657 Eh
Zero-point correction 0.494923 Eh
Thermal correction to Energy 0.522351 Eh
Thermal correction to Enthalpy 0.523295 Eh
Thermal correction to Gibbs Free Energy 0.434608 Eh
Sum of electronic and zero-point Energies -1207.259584 Eh
Sum of electronic and thermal Energies -1207.232156 Eh
Sum of electronic and thermal Enthalpies -1207.231211 Eh
Sum of electronic and thermal Free Energies -1207.319899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2555 3.1404 0.0150 3.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6087 -183.0012 -172.9257 19.2693 15.2360 -7.5868

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