GENERAL INFO

Title: 000041374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32
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: -780.244754453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 0.6198 -0.1720 0.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2449 -120.2336 -127.0671 2.5924 1.9335 1.0513

JOB |

Energies

Energy Value Units
SCF Done: -780.244783429 Eh
Zero-point correction 0.467907 Eh
Thermal correction to Energy 0.490445 Eh
Thermal correction to Enthalpy 0.491389 Eh
Thermal correction to Gibbs Free Energy 0.413872 Eh
Sum of electronic and zero-point Energies -779.776876 Eh
Sum of electronic and thermal Energies -779.754338 Eh
Sum of electronic and thermal Enthalpies -779.753394 Eh
Sum of electronic and thermal Free Energies -779.830911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4008 -0.6230 0.1943 0.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3272 -120.3369 -127.1161 -2.9528 -1.8188 0.7980

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