GENERAL INFO

Title: D+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330966
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: -781.598841392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2559 0.8212 1.2543 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6750 -109.6721 -112.3056 0.1800 -0.2721 1.2787

JOB |

Energies

Energy Value Units
SCF Done: -781.598841392 Eh
Zero-point correction 0.488188 Eh
Thermal correction to Energy 0.510469 Eh
Thermal correction to Enthalpy 0.511413 Eh
Thermal correction to Gibbs Free Energy 0.438402 Eh
Sum of electronic and zero-point Energies -781.110653 Eh
Sum of electronic and thermal Energies -781.088373 Eh
Sum of electronic and thermal Enthalpies -781.087428 Eh
Sum of electronic and thermal Free Energies -781.160439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2559 0.8212 1.2543 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6750 -109.6721 -112.3056 0.1799 -0.2721 1.2787

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