GENERAL INFO

Title: 000186768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -554.147918030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6227 -2.4250 -1.2749 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0436 -89.7538 -96.1803 8.8047 3.2709 0.1503

JOB |

Energies

Energy Value Units
SCF Done: -554.147993995 Eh
Zero-point correction 0.236982 Eh
Thermal correction to Energy 0.252010 Eh
Thermal correction to Enthalpy 0.252954 Eh
Thermal correction to Gibbs Free Energy 0.191383 Eh
Sum of electronic and zero-point Energies -553.911012 Eh
Sum of electronic and thermal Energies -553.895984 Eh
Sum of electronic and thermal Enthalpies -553.895040 Eh
Sum of electronic and thermal Free Energies -553.956611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5270 -2.6119 -1.3234 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8888 -91.6323 -95.5538 7.5194 1.5624 0.9284

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