GENERAL INFO

Title: 000156136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -664.955719532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6503 -2.1124 0.0027 2.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4060 -114.9406 -103.8088 -4.9916 0.0199 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -664.955685410 Eh
Zero-point correction 0.202939 Eh
Thermal correction to Energy 0.217696 Eh
Thermal correction to Enthalpy 0.218640 Eh
Thermal correction to Gibbs Free Energy 0.159858 Eh
Sum of electronic and zero-point Energies -664.752747 Eh
Sum of electronic and thermal Energies -664.737990 Eh
Sum of electronic and thermal Enthalpies -664.737045 Eh
Sum of electronic and thermal Free Energies -664.795827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3095 1.3623 -0.0009 2.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1742 -113.3527 -103.8069 -5.5291 0.0002 0.0074

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