GENERAL INFO

Title: 000125829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -676.674122780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 3.0614 1.8643 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9719 -120.1397 -116.5622 21.8646 14.1300 -2.1274

JOB |

Energies

Energy Value Units
SCF Done: -676.674031971 Eh
Zero-point correction 0.407474 Eh
Thermal correction to Energy 0.429665 Eh
Thermal correction to Enthalpy 0.430609 Eh
Thermal correction to Gibbs Free Energy 0.350222 Eh
Sum of electronic and zero-point Energies -676.266558 Eh
Sum of electronic and thermal Energies -676.244367 Eh
Sum of electronic and thermal Enthalpies -676.243423 Eh
Sum of electronic and thermal Free Energies -676.323810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7654 -3.4612 0.8292 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2188 -120.8059 -115.1909 19.7329 -4.6536 -0.2066

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