GENERAL INFO

Title: 000099997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -670.720481175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8557 -0.3496 -0.2658 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0811 -109.1189 -112.6061 8.8166 0.1694 0.6659

JOB |

Energies

Energy Value Units
SCF Done: -670.720464318 Eh
Zero-point correction 0.299129 Eh
Thermal correction to Energy 0.316207 Eh
Thermal correction to Enthalpy 0.317151 Eh
Thermal correction to Gibbs Free Energy 0.254801 Eh
Sum of electronic and zero-point Energies -670.421336 Eh
Sum of electronic and thermal Energies -670.404258 Eh
Sum of electronic and thermal Enthalpies -670.403314 Eh
Sum of electronic and thermal Free Energies -670.465664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7862 -0.7470 0.1637 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2428 -106.9449 -112.6046 -8.2319 0.3348 -0.3786

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