GENERAL INFO

Title: 000170244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24
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: -470.971172376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3350 -0.0244 -0.0966 0.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8611 -78.9778 -79.8951 0.6349 -0.7815 0.7798

JOB |

Energies

Energy Value Units
SCF Done: -470.971150955 Eh
Zero-point correction 0.327109 Eh
Thermal correction to Energy 0.343524 Eh
Thermal correction to Enthalpy 0.344468 Eh
Thermal correction to Gibbs Free Energy 0.284624 Eh
Sum of electronic and zero-point Energies -470.644042 Eh
Sum of electronic and thermal Energies -470.627627 Eh
Sum of electronic and thermal Enthalpies -470.626683 Eh
Sum of electronic and thermal Free Energies -470.686527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3313 -0.0443 0.1014 0.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9207 -78.6966 -80.1116 -0.4718 -1.0104 -0.5009

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