GENERAL INFO

Title: I_chair
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480006
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
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: -781.638647104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9015 -4.5928 1.6536 6.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2258 -101.0651 -108.9325 10.6057 -1.6186 -3.8671

JOB |

Energies

Energy Value Units
SCF Done: -781.638647104 Eh
Zero-point correction 0.494273 Eh
Thermal correction to Energy 0.513578 Eh
Thermal correction to Enthalpy 0.514522 Eh
Thermal correction to Gibbs Free Energy 0.450572 Eh
Sum of electronic and zero-point Energies -781.144374 Eh
Sum of electronic and thermal Energies -781.125069 Eh
Sum of electronic and thermal Enthalpies -781.124125 Eh
Sum of electronic and thermal Free Energies -781.188075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9015 -4.5928 1.6536 6.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2258 -101.0651 -108.9325 10.6057 -1.6186 -3.8671

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