GENERAL INFO

Title: 000141995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38
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: -745.737279784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0232 -0.1101 0.0226 0.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6856 -123.2121 -124.1745 -2.3248 -0.9584 0.2343

JOB |

Energies

Energy Value Units
SCF Done: -745.737267121 Eh
Zero-point correction 0.524687 Eh
Thermal correction to Energy 0.550408 Eh
Thermal correction to Enthalpy 0.551352 Eh
Thermal correction to Gibbs Free Energy 0.464969 Eh
Sum of electronic and zero-point Energies -745.212581 Eh
Sum of electronic and thermal Energies -745.186859 Eh
Sum of electronic and thermal Enthalpies -745.185915 Eh
Sum of electronic and thermal Free Energies -745.272298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.1144 0.0032 0.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5632 -122.5796 -123.9289 -0.7864 -0.9334 0.7557

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