GENERAL INFO

Title: 000020640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13736
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: -781.425363230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 -0.3045 -0.0242 0.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8788 -123.7692 -122.4384 -1.3923 0.2649 1.4346

JOB |

Energies

Energy Value Units
SCF Done: -781.425354900 Eh
Zero-point correction 0.488040 Eh
Thermal correction to Energy 0.512377 Eh
Thermal correction to Enthalpy 0.513322 Eh
Thermal correction to Gibbs Free Energy 0.429026 Eh
Sum of electronic and zero-point Energies -780.937315 Eh
Sum of electronic and thermal Energies -780.912978 Eh
Sum of electronic and thermal Enthalpies -780.912033 Eh
Sum of electronic and thermal Free Energies -780.996329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 -0.3050 -0.0301 0.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9477 -123.8380 -122.3701 -1.1934 0.0976 1.3833

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