GENERAL INFO

Title: 000291108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21BrO3
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: -898.295044490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 0.6556 1.6860 2.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0899 -140.5759 -127.0888 -2.8157 2.8383 -2.7724

JOB |

Energies

Energy Value Units
SCF Done: -898.295026237 Eh
Zero-point correction 0.343676 Eh
Thermal correction to Energy 0.363376 Eh
Thermal correction to Enthalpy 0.364320 Eh
Thermal correction to Gibbs Free Energy 0.293057 Eh
Sum of electronic and zero-point Energies -897.951350 Eh
Sum of electronic and thermal Energies -897.931650 Eh
Sum of electronic and thermal Enthalpies -897.930706 Eh
Sum of electronic and thermal Free Energies -898.001969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8589 -1.6301 -0.9562 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7696 -125.8937 -141.0494 1.9160 -2.0836 -0.2800

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