GENERAL INFO

Title: 000157029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -748.194356101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 -1.1131 0.5797 1.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9226 -112.2663 -117.8769 3.5099 -8.7946 2.0581

JOB |

Energies

Energy Value Units
SCF Done: -748.194352530 Eh
Zero-point correction 0.349708 Eh
Thermal correction to Energy 0.367967 Eh
Thermal correction to Enthalpy 0.368911 Eh
Thermal correction to Gibbs Free Energy 0.304229 Eh
Sum of electronic and zero-point Energies -747.844645 Eh
Sum of electronic and thermal Energies -747.826386 Eh
Sum of electronic and thermal Enthalpies -747.825442 Eh
Sum of electronic and thermal Free Energies -747.890124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4301 1.1473 -0.4897 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6578 -112.6257 -116.6085 -5.7067 6.3398 2.2351

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