GENERAL INFO

Title: 000145179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18
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: -581.530736506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0457 1.1439 1.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7529 -85.8186 -93.9444 0.0011 -0.0009 -0.3716

JOB |

Energies

Energy Value Units
SCF Done: -581.530739833 Eh
Zero-point correction 0.281578 Eh
Thermal correction to Energy 0.296244 Eh
Thermal correction to Enthalpy 0.297188 Eh
Thermal correction to Gibbs Free Energy 0.240859 Eh
Sum of electronic and zero-point Energies -581.249162 Eh
Sum of electronic and thermal Energies -581.234496 Eh
Sum of electronic and thermal Enthalpies -581.233552 Eh
Sum of electronic and thermal Free Energies -581.289881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0068 -1.1448 1.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7526 -85.8016 -94.0040 0.0000 0.0007 -0.0123

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