GENERAL INFO

Title: 000261079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrO3
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: -893.506544257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 1.5495 -2.5010 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3692 -142.7941 -128.4554 -0.2884 -7.1847 7.5789

JOB |

Energies

Energy Value Units
SCF Done: -893.506529944 Eh
Zero-point correction 0.250795 Eh
Thermal correction to Energy 0.269878 Eh
Thermal correction to Enthalpy 0.270822 Eh
Thermal correction to Gibbs Free Energy 0.198310 Eh
Sum of electronic and zero-point Energies -893.255735 Eh
Sum of electronic and thermal Energies -893.236652 Eh
Sum of electronic and thermal Enthalpies -893.235708 Eh
Sum of electronic and thermal Free Energies -893.308220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -1.7632 -2.4077 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5657 -123.6392 -146.3665 2.5866 -2.3169 0.8976

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