GENERAL INFO

Title: I+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330973
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: -781.639719337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5999 0.1394 1.0276 1.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5779 -111.5848 -111.9776 -2.4396 -0.6201 0.3306

JOB |

Energies

Energy Value Units
SCF Done: -781.639719337 Eh
Zero-point correction 0.492641 Eh
Thermal correction to Energy 0.512945 Eh
Thermal correction to Enthalpy 0.513889 Eh
Thermal correction to Gibbs Free Energy 0.446599 Eh
Sum of electronic and zero-point Energies -781.147078 Eh
Sum of electronic and thermal Energies -781.126774 Eh
Sum of electronic and thermal Enthalpies -781.125830 Eh
Sum of electronic and thermal Free Energies -781.193120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5999 0.1394 1.0276 1.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5779 -111.5848 -111.9776 -2.4396 -0.6201 0.3306

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