GENERAL INFO

Title: 000136813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69284
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: -624.426879607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0133 -0.0006 0.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0354 -105.4728 -96.6359 0.0163 -1.2491 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -624.426887071 Eh
Zero-point correction 0.375925 Eh
Thermal correction to Energy 0.394830 Eh
Thermal correction to Enthalpy 0.395774 Eh
Thermal correction to Gibbs Free Energy 0.327219 Eh
Sum of electronic and zero-point Energies -624.050962 Eh
Sum of electronic and thermal Energies -624.032057 Eh
Sum of electronic and thermal Enthalpies -624.031113 Eh
Sum of electronic and thermal Free Energies -624.099669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0133 -0.0006 0.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0592 -105.4752 -96.6119 0.0004 -1.2546 0.0362

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