GENERAL INFO

Title: 000274381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrO2
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: -818.355223480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2560 -1.2119 0.6836 1.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1348 -116.1994 -124.3360 -4.2944 4.5712 -5.0445

JOB |

Energies

Energy Value Units
SCF Done: -818.355209395 Eh
Zero-point correction 0.248632 Eh
Thermal correction to Energy 0.265911 Eh
Thermal correction to Enthalpy 0.266855 Eh
Thermal correction to Gibbs Free Energy 0.202351 Eh
Sum of electronic and zero-point Energies -818.106578 Eh
Sum of electronic and thermal Energies -818.089298 Eh
Sum of electronic and thermal Enthalpies -818.088354 Eh
Sum of electronic and thermal Free Energies -818.152859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7914 0.8624 -0.7949 1.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1489 -111.3117 -123.9772 3.5792 -0.5280 -7.1659

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