GENERAL INFO

Title: 000138801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34
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: -781.425496694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 0.0067 -0.0026 0.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6916 -125.3961 -127.6711 0.0586 -0.0664 2.8646

JOB |

Energies

Energy Value Units
SCF Done: -781.425464330 Eh
Zero-point correction 0.484794 Eh
Thermal correction to Energy 0.509506 Eh
Thermal correction to Enthalpy 0.510450 Eh
Thermal correction to Gibbs Free Energy 0.431745 Eh
Sum of electronic and zero-point Energies -780.940671 Eh
Sum of electronic and thermal Energies -780.915958 Eh
Sum of electronic and thermal Enthalpies -780.915014 Eh
Sum of electronic and thermal Free Energies -780.993720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 0.4485 0.0020 0.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1469 -122.6140 -127.9202 0.0539 -2.7537 0.0613

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