GENERAL INFO

Title: 000185604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.171214607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0542 0.0372 0.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4237 -107.5983 -106.9901 -0.0434 -0.1752 0.3725

JOB |

Energies

Energy Value Units
SCF Done: -629.171211458 Eh
Zero-point correction 0.463855 Eh
Thermal correction to Energy 0.485088 Eh
Thermal correction to Enthalpy 0.486032 Eh
Thermal correction to Gibbs Free Energy 0.416161 Eh
Sum of electronic and zero-point Energies -628.707356 Eh
Sum of electronic and thermal Energies -628.686124 Eh
Sum of electronic and thermal Enthalpies -628.685180 Eh
Sum of electronic and thermal Free Energies -628.755051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -0.0548 -0.0360 0.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4350 -107.6044 -106.9733 0.0206 -0.1206 -0.3695

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