GENERAL INFO

Title: 000041074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -467.420923856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 0.0033 -0.3256 0.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0420 -78.8548 -70.0791 -0.0989 0.1609 -0.2766

JOB |

Energies

Energy Value Units
SCF Done: -467.420916413 Eh
Zero-point correction 0.264861 Eh
Thermal correction to Energy 0.278001 Eh
Thermal correction to Enthalpy 0.278945 Eh
Thermal correction to Gibbs Free Energy 0.225454 Eh
Sum of electronic and zero-point Energies -467.156056 Eh
Sum of electronic and thermal Energies -467.142915 Eh
Sum of electronic and thermal Enthalpies -467.141971 Eh
Sum of electronic and thermal Free Energies -467.195463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 0.0035 0.3376 0.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1684 -78.8637 -70.1051 -0.0002 0.2474 0.0879

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