GENERAL INFO

Title: 000099883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63155
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: -670.674519812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9877 0.8331 0.1158 3.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5214 -116.3662 -113.4341 -2.1609 1.5981 -1.1667

JOB |

Energies

Energy Value Units
SCF Done: -670.674600746 Eh
Zero-point correction 0.298628 Eh
Thermal correction to Energy 0.315910 Eh
Thermal correction to Enthalpy 0.316854 Eh
Thermal correction to Gibbs Free Energy 0.254340 Eh
Sum of electronic and zero-point Energies -670.375973 Eh
Sum of electronic and thermal Energies -670.358691 Eh
Sum of electronic and thermal Enthalpies -670.357747 Eh
Sum of electronic and thermal Free Energies -670.420261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1002 -0.1284 0.0819 3.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9532 -113.9081 -113.6116 -4.4180 0.8902 -1.5485

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