GENERAL INFO

Title: 000243269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34
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: -629.200657412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0693 0.0687 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1732 -106.7835 -107.1439 0.0122 -0.0842 -1.2053

JOB |

Energies

Energy Value Units
SCF Done: -629.200656985 Eh
Zero-point correction 0.464190 Eh
Thermal correction to Energy 0.486700 Eh
Thermal correction to Enthalpy 0.487644 Eh
Thermal correction to Gibbs Free Energy 0.408506 Eh
Sum of electronic and zero-point Energies -628.736467 Eh
Sum of electronic and thermal Energies -628.713957 Eh
Sum of electronic and thermal Enthalpies -628.713013 Eh
Sum of electronic and thermal Free Energies -628.792151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0676 0.0702 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1739 -106.8349 -107.0858 -0.0172 -0.0597 -1.2164

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