GENERAL INFO

Title: 000086045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -751.830942504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 -1.8862 1.5278 2.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1765 -123.9423 -127.4490 -12.5070 10.1908 -4.2260

JOB |

Energies

Energy Value Units
SCF Done: -751.830879115 Eh
Zero-point correction 0.411916 Eh
Thermal correction to Energy 0.435449 Eh
Thermal correction to Enthalpy 0.436393 Eh
Thermal correction to Gibbs Free Energy 0.352857 Eh
Sum of electronic and zero-point Energies -751.418963 Eh
Sum of electronic and thermal Energies -751.395430 Eh
Sum of electronic and thermal Enthalpies -751.394486 Eh
Sum of electronic and thermal Free Energies -751.478023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -1.6360 -1.7913 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4670 -123.8761 -126.2157 9.9531 10.3900 5.2639

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