GENERAL INFO

Title: 000236811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrO3
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: -895.886585469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 3.8408 3.7865 5.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7571 -141.9789 -123.2988 2.6392 2.5553 -0.1113

JOB |

Energies

Energy Value Units
SCF Done: -895.886568131 Eh
Zero-point correction 0.296053 Eh
Thermal correction to Energy 0.316691 Eh
Thermal correction to Enthalpy 0.317635 Eh
Thermal correction to Gibbs Free Energy 0.244452 Eh
Sum of electronic and zero-point Energies -895.590515 Eh
Sum of electronic and thermal Energies -895.569877 Eh
Sum of electronic and thermal Enthalpies -895.568933 Eh
Sum of electronic and thermal Free Energies -895.642116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 -0.9484 5.3031 5.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7642 -134.7464 -129.6880 0.4335 -3.2815 6.1004

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