GENERAL INFO

Title: 000013000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 Br 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: -524.234693306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8052 1.0596 0.0173 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4366 -101.3613 -99.1890 -8.4957 -0.2108 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -524.234700517 Eh
Zero-point correction 0.372182 Eh
Thermal correction to Energy 0.391619 Eh
Thermal correction to Enthalpy 0.392563 Eh
Thermal correction to Gibbs Free Energy 0.320155 Eh
Sum of electronic and zero-point Energies -523.862518 Eh
Sum of electronic and thermal Energies -523.843081 Eh
Sum of electronic and thermal Enthalpies -523.842137 Eh
Sum of electronic and thermal Free Energies -523.914545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8265 1.0017 0.0005 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5224 -100.9086 -99.1879 5.8564 0.0034 -0.0002

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