GENERAL INFO

Title: 000106946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24
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: -547.101138193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 -0.0925 -0.1019 0.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7722 -88.8124 -88.6709 -0.1758 0.2391 0.1908

JOB |

Energies

Energy Value Units
SCF Done: -547.101108485 Eh
Zero-point correction 0.347977 Eh
Thermal correction to Energy 0.361498 Eh
Thermal correction to Enthalpy 0.362443 Eh
Thermal correction to Gibbs Free Energy 0.309632 Eh
Sum of electronic and zero-point Energies -546.753131 Eh
Sum of electronic and thermal Energies -546.739610 Eh
Sum of electronic and thermal Enthalpies -546.738666 Eh
Sum of electronic and thermal Free Energies -546.791477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1552 0.0943 -0.0979 0.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7727 -88.7923 -88.6867 -0.1514 -0.2484 -0.1928

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