GENERAL INFO

Title: 000030577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 Br 1 O 1
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: -946.656523036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0090 -3.7409 -1.0576 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1784 -177.8277 -154.0087 0.6167 0.4553 -5.0867

JOB |

Energies

Energy Value Units
SCF Done: -946.656468587 Eh
Zero-point correction 0.519194 Eh
Thermal correction to Energy 0.546527 Eh
Thermal correction to Enthalpy 0.547471 Eh
Thermal correction to Gibbs Free Energy 0.454097 Eh
Sum of electronic and zero-point Energies -946.137274 Eh
Sum of electronic and thermal Energies -946.109941 Eh
Sum of electronic and thermal Enthalpies -946.108997 Eh
Sum of electronic and thermal Free Energies -946.202372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1641 -3.6289 1.1370 4.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4777 -172.9168 -154.2614 0.2205 0.5178 4.9356

Report data Creative Commons License
This HTML file Creative Commons License