GENERAL INFO

Title: 000125033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -480.413759368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2031 -1.6445 0.3588 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6702 -93.8112 -82.5738 -5.8963 2.0634 0.7777

JOB |

Energies

Energy Value Units
SCF Done: -480.413871933 Eh
Zero-point correction 0.268858 Eh
Thermal correction to Energy 0.284793 Eh
Thermal correction to Enthalpy 0.285737 Eh
Thermal correction to Gibbs Free Energy 0.222096 Eh
Sum of electronic and zero-point Energies -480.145014 Eh
Sum of electronic and thermal Energies -480.129079 Eh
Sum of electronic and thermal Enthalpies -480.128135 Eh
Sum of electronic and thermal Free Energies -480.191776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0417 -1.9062 0.4539 3.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9806 -95.7799 -82.6973 -5.4713 1.7375 1.7615

Report data Creative Commons License
This HTML file Creative Commons License