GENERAL INFO

Title: 000226894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17BrO3
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: -591.458652098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0652 1.0367 -0.3699 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1510 -87.9750 -91.8705 -12.4230 -2.9954 1.1514

JOB |

Energies

Energy Value Units
SCF Done: -591.458612822 Eh
Zero-point correction 0.248565 Eh
Thermal correction to Energy 0.265591 Eh
Thermal correction to Enthalpy 0.266535 Eh
Thermal correction to Gibbs Free Energy 0.199521 Eh
Sum of electronic and zero-point Energies -591.210047 Eh
Sum of electronic and thermal Energies -591.193022 Eh
Sum of electronic and thermal Enthalpies -591.192077 Eh
Sum of electronic and thermal Free Energies -591.259092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0159 -0.0441 1.2282 3.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2057 -88.6134 -91.0775 8.7097 8.2759 2.9421

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