GENERAL INFO

Title: 000102743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Br 2 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: -492.005858452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.6455 1.5207 5.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6898 -106.8466 -96.5333 0.0028 0.0063 2.8761

JOB |

Energies

Energy Value Units
SCF Done: -492.005869758 Eh
Zero-point correction 0.237012 Eh
Thermal correction to Energy 0.252368 Eh
Thermal correction to Enthalpy 0.253312 Eh
Thermal correction to Gibbs Free Energy 0.194178 Eh
Sum of electronic and zero-point Energies -491.768858 Eh
Sum of electronic and thermal Energies -491.753502 Eh
Sum of electronic and thermal Enthalpies -491.752558 Eh
Sum of electronic and thermal Free Energies -491.811691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 5.5425 -1.8617 5.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6895 -100.3784 -97.0897 -0.0003 -0.0009 2.7123

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