GENERAL INFO

Title: 000141623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.426655645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.1464 0.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0180 -105.4753 -96.9383 -0.0711 -0.0002 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -624.426656057 Eh
Zero-point correction 0.375961 Eh
Thermal correction to Energy 0.394903 Eh
Thermal correction to Enthalpy 0.395848 Eh
Thermal correction to Gibbs Free Energy 0.327701 Eh
Sum of electronic and zero-point Energies -624.050695 Eh
Sum of electronic and thermal Energies -624.031753 Eh
Sum of electronic and thermal Enthalpies -624.030809 Eh
Sum of electronic and thermal Free Energies -624.098955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 -0.1464 0.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0175 -105.4757 -96.9410 -0.0010 0.0013 0.0056

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