GENERAL INFO

Title: 000106719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -516.080278911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2134 -0.1222 -1.1239 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6866 -91.3912 -81.9499 0.9370 2.5140 2.7052

JOB |

Energies

Energy Value Units
SCF Done: -516.080295023 Eh
Zero-point correction 0.231397 Eh
Thermal correction to Energy 0.245530 Eh
Thermal correction to Enthalpy 0.246474 Eh
Thermal correction to Gibbs Free Energy 0.188189 Eh
Sum of electronic and zero-point Energies -515.848898 Eh
Sum of electronic and thermal Energies -515.834765 Eh
Sum of electronic and thermal Enthalpies -515.833821 Eh
Sum of electronic and thermal Free Energies -515.892106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2088 0.3359 -1.0931 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0439 -90.7969 -82.5080 -1.2223 3.5131 -3.5273

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