GENERAL INFO

Title: 000030560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 O 1
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: -555.331445591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2097 3.2616 0.7794 3.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7494 -104.7911 -90.3857 -0.4072 -0.0762 -2.9214

JOB |

Energies

Energy Value Units
SCF Done: -555.331466896 Eh
Zero-point correction 0.259967 Eh
Thermal correction to Energy 0.275460 Eh
Thermal correction to Enthalpy 0.276404 Eh
Thermal correction to Gibbs Free Energy 0.213354 Eh
Sum of electronic and zero-point Energies -555.071500 Eh
Sum of electronic and thermal Energies -555.056007 Eh
Sum of electronic and thermal Enthalpies -555.055063 Eh
Sum of electronic and thermal Free Energies -555.118113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 -3.2553 0.8731 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5298 -99.2781 -90.4954 -1.9132 0.2700 2.4617

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