GENERAL INFO

Title: 000210211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 O 2
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: -630.477113941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6829 2.4765 2.3065 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7106 -103.0847 -96.0574 4.0590 1.8085 -2.5508

JOB |

Energies

Energy Value Units
SCF Done: -630.477118467 Eh
Zero-point correction 0.260877 Eh
Thermal correction to Energy 0.277701 Eh
Thermal correction to Enthalpy 0.278645 Eh
Thermal correction to Gibbs Free Energy 0.216326 Eh
Sum of electronic and zero-point Energies -630.216242 Eh
Sum of electronic and thermal Energies -630.199418 Eh
Sum of electronic and thermal Enthalpies -630.198474 Eh
Sum of electronic and thermal Free Energies -630.260792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8698 1.7974 -2.6101 5.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2977 -103.2955 -96.2945 -5.8120 3.6351 2.7225

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