GENERAL INFO

Title: L+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330972
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.643573124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7035 -1.6105 -0.1196 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1828 -107.2578 -115.7239 1.2213 0.5274 -0.3308

JOB |

Energies

Energy Value Units
SCF Done: -781.643573124 Eh
Zero-point correction 0.494712 Eh
Thermal correction to Energy 0.514426 Eh
Thermal correction to Enthalpy 0.515370 Eh
Thermal correction to Gibbs Free Energy 0.449187 Eh
Sum of electronic and zero-point Energies -781.148861 Eh
Sum of electronic and thermal Energies -781.129147 Eh
Sum of electronic and thermal Enthalpies -781.128203 Eh
Sum of electronic and thermal Free Energies -781.194386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7035 -1.6105 -0.1196 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1828 -107.2578 -115.7239 1.2213 0.5274 -0.3308

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