GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215613
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C20H32
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -781.456436981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 0.1047 0.0140 0.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2132 -126.6377 -131.0652 1.2410 0.4577 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -781.456436981 Eh
Zero-point correction 0.476972 Eh
Thermal correction to Energy 0.497583 Eh
Thermal correction to Enthalpy 0.498528 Eh
Thermal correction to Gibbs Free Energy 0.429972 Eh
Sum of electronic and zero-point Energies -780.979465 Eh
Sum of electronic and thermal Energies -780.958853 Eh
Sum of electronic and thermal Enthalpies -780.957909 Eh
Sum of electronic and thermal Free Energies -781.026465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 0.1047 0.0140 0.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2132 -126.6377 -131.0652 1.2410 0.4577 -0.1579

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