GENERAL INFO

Title: 000226401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.731617604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5849 0.2910 -0.0742 0.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9413 -81.5918 -90.1645 -0.3954 -0.6494 -0.4935

JOB |

Energies

Energy Value Units
SCF Done: -544.731619502 Eh
Zero-point correction 0.300828 Eh
Thermal correction to Energy 0.314545 Eh
Thermal correction to Enthalpy 0.315489 Eh
Thermal correction to Gibbs Free Energy 0.261771 Eh
Sum of electronic and zero-point Energies -544.430791 Eh
Sum of electronic and thermal Energies -544.417075 Eh
Sum of electronic and thermal Enthalpies -544.416130 Eh
Sum of electronic and thermal Free Energies -544.469848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 0.4004 -0.0642 0.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8516 -81.8014 -90.1849 -0.6727 -0.5973 -0.3689

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