GENERAL INFO

Title: 000276894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174393
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: -544.723629817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 -0.0790 -0.0287 0.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6332 -85.1381 -84.3588 -2.4199 2.6641 3.7433

JOB |

Energies

Energy Value Units
SCF Done: -544.723625132 Eh
Zero-point correction 0.301715 Eh
Thermal correction to Energy 0.315542 Eh
Thermal correction to Enthalpy 0.316486 Eh
Thermal correction to Gibbs Free Energy 0.258133 Eh
Sum of electronic and zero-point Energies -544.421910 Eh
Sum of electronic and thermal Energies -544.408084 Eh
Sum of electronic and thermal Enthalpies -544.407139 Eh
Sum of electronic and thermal Free Energies -544.465492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -0.0831 -0.0226 0.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8770 -84.6882 -84.7715 -2.2480 2.8121 3.7437

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