GENERAL INFO

Title: 000041497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.772938586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 0.0627 0.0015 0.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5496 -80.6545 -74.4602 -1.5186 -0.2281 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -469.772933981 Eh
Zero-point correction 0.305302 Eh
Thermal correction to Energy 0.321249 Eh
Thermal correction to Enthalpy 0.322193 Eh
Thermal correction to Gibbs Free Energy 0.261139 Eh
Sum of electronic and zero-point Energies -469.467632 Eh
Sum of electronic and thermal Energies -469.451685 Eh
Sum of electronic and thermal Enthalpies -469.450741 Eh
Sum of electronic and thermal Free Energies -469.511795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 0.0622 -0.0064 0.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5767 -80.5733 -74.5185 1.5556 -0.3671 0.6321

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