GENERAL INFO

Title: 11_I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501121
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91
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: -781.635687365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 1.6317 0.3609 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0908 -102.2869 -114.3410 -2.0425 -1.1297 -0.4722

JOB |

Energies

Energy Value Units
SCF Done: -781.635687365 Eh
Zero-point correction 0.493855 Eh
Thermal correction to Energy 0.514625 Eh
Thermal correction to Enthalpy 0.515569 Eh
Thermal correction to Gibbs Free Energy 0.446587 Eh
Sum of electronic and zero-point Energies -781.141832 Eh
Sum of electronic and thermal Energies -781.121062 Eh
Sum of electronic and thermal Enthalpies -781.120118 Eh
Sum of electronic and thermal Free Energies -781.189100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 1.6317 0.3609 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0908 -102.2869 -114.3410 -2.0425 -1.1297 -0.4722

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