GENERAL INFO

Title: 000284296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
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: -543.506812164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6956 -0.3184 0.0367 0.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2620 -88.7821 -79.4857 1.9267 0.1919 -1.1881

JOB |

Energies

Energy Value Units
SCF Done: -543.506857746 Eh
Zero-point correction 0.280028 Eh
Thermal correction to Energy 0.292444 Eh
Thermal correction to Enthalpy 0.293388 Eh
Thermal correction to Gibbs Free Energy 0.241390 Eh
Sum of electronic and zero-point Energies -543.226830 Eh
Sum of electronic and thermal Energies -543.214414 Eh
Sum of electronic and thermal Enthalpies -543.213470 Eh
Sum of electronic and thermal Free Energies -543.265468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 0.1907 0.2620 0.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4375 -80.8977 -87.4079 -0.8239 -1.7296 -3.5553

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