GENERAL INFO

Title: 000246849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19BrO3
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: -592.624212496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6402 -2.4193 0.0739 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6593 -97.6664 -89.0316 -1.0615 -1.6650 -0.2340

JOB |

Energies

Energy Value Units
SCF Done: -592.624137684 Eh
Zero-point correction 0.270900 Eh
Thermal correction to Energy 0.287610 Eh
Thermal correction to Enthalpy 0.288555 Eh
Thermal correction to Gibbs Free Energy 0.224085 Eh
Sum of electronic and zero-point Energies -592.353237 Eh
Sum of electronic and thermal Energies -592.336527 Eh
Sum of electronic and thermal Enthalpies -592.335583 Eh
Sum of electronic and thermal Free Energies -592.400053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7428 1.4984 0.9908 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3233 -88.2930 -91.5492 -7.1844 -1.1548 -3.0306

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