GENERAL INFO

Title: 000072873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Br 1 O 2
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: -586.467312248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0759 1.3082 1.3540 3.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6162 -77.8067 -95.3809 -1.4212 5.3463 -1.7851

JOB |

Energies

Energy Value Units
SCF Done: -586.467299954 Eh
Zero-point correction 0.147911 Eh
Thermal correction to Energy 0.159439 Eh
Thermal correction to Enthalpy 0.160384 Eh
Thermal correction to Gibbs Free Energy 0.109141 Eh
Sum of electronic and zero-point Energies -586.319389 Eh
Sum of electronic and thermal Energies -586.307861 Eh
Sum of electronic and thermal Enthalpies -586.306916 Eh
Sum of electronic and thermal Free Energies -586.358158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8704 -1.8628 1.1395 3.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0013 -82.8587 -94.3897 -0.9066 4.8981 3.1198

Report data Creative Commons License
This HTML file Creative Commons License