GENERAL INFO

Title: 000140129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.488611305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -0.0733 -0.0073 0.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8761 -91.5493 -92.9971 0.0400 -0.0136 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -549.488611599 Eh
Zero-point correction 0.389131 Eh
Thermal correction to Energy 0.405401 Eh
Thermal correction to Enthalpy 0.406345 Eh
Thermal correction to Gibbs Free Energy 0.348500 Eh
Sum of electronic and zero-point Energies -549.099481 Eh
Sum of electronic and thermal Energies -549.083210 Eh
Sum of electronic and thermal Enthalpies -549.082266 Eh
Sum of electronic and thermal Free Energies -549.140112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 0.0731 0.0080 0.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8758 -91.5498 -92.9954 -0.0428 0.0130 0.0963

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