GENERAL INFO

Title: /Related_proton_transfer B2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C20H33
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.922421913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8266 1.1675 -0.6686 7.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2428 -111.1389 -118.7369 0.3891 -0.3945 -0.1521

JOB |

Energies

Energy Value Units
SCF Done: -781.922421913 Eh
Zero-point correction 0.490250 Eh
Thermal correction to Energy 0.510942 Eh
Thermal correction to Enthalpy 0.511886 Eh
Thermal correction to Gibbs Free Energy 0.442975 Eh
Sum of electronic and zero-point Energies -781.432172 Eh
Sum of electronic and thermal Energies -781.411480 Eh
Sum of electronic and thermal Enthalpies -781.410536 Eh
Sum of electronic and thermal Free Energies -781.479447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8266 1.1675 -0.6686 7.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2428 -111.1389 -118.7369 0.3890 -0.3945 -0.1521

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