GENERAL INFO

Title: 000095580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -555.583439500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6547 -2.4398 -1.2188 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4240 -89.3962 -94.2333 11.0267 -0.8062 -0.3155

JOB |

Energies

Energy Value Units
SCF Done: -555.583512784 Eh
Zero-point correction 0.273303 Eh
Thermal correction to Energy 0.290421 Eh
Thermal correction to Enthalpy 0.291365 Eh
Thermal correction to Gibbs Free Energy 0.224760 Eh
Sum of electronic and zero-point Energies -555.310210 Eh
Sum of electronic and thermal Energies -555.293092 Eh
Sum of electronic and thermal Enthalpies -555.292147 Eh
Sum of electronic and thermal Free Energies -555.358753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8201 2.1898 -1.5493 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7298 -85.4056 -94.5423 9.8435 0.4163 -0.4217

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