GENERAL INFO

Title: 000139781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74190
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: -467.261265586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 0.0006 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5428 -73.8489 -73.8482 -0.0007 0.0008 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -467.261245890 Eh
Zero-point correction 0.257701 Eh
Thermal correction to Energy 0.272819 Eh
Thermal correction to Enthalpy 0.273763 Eh
Thermal correction to Gibbs Free Energy 0.217553 Eh
Sum of electronic and zero-point Energies -467.003545 Eh
Sum of electronic and thermal Energies -466.988427 Eh
Sum of electronic and thermal Enthalpies -466.987483 Eh
Sum of electronic and thermal Free Energies -467.043693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5434 -73.8469 -73.8496 0.0001 0.0000 0.0011

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