GENERAL INFO

Title: 000181799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -743.385965540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 0.7637 0.4667 1.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8615 -109.2476 -110.7755 -8.0210 -0.5580 -0.7083

JOB |

Energies

Energy Value Units
SCF Done: -743.385903714 Eh
Zero-point correction 0.258269 Eh
Thermal correction to Energy 0.275217 Eh
Thermal correction to Enthalpy 0.276161 Eh
Thermal correction to Gibbs Free Energy 0.209224 Eh
Sum of electronic and zero-point Energies -743.127635 Eh
Sum of electronic and thermal Energies -743.110686 Eh
Sum of electronic and thermal Enthalpies -743.109742 Eh
Sum of electronic and thermal Free Energies -743.176680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8764 -0.5656 0.3476 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0643 -107.6645 -110.6989 -5.3781 -1.0075 -0.0126

Report data Creative Commons License
This HTML file Creative Commons License