GENERAL INFO

Title: /syn_cpp re_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478648
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: -781.919608434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2270 -0.2947 0.0562 8.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7685 -112.0715 -118.1861 0.1655 2.0517 1.7480

JOB |

Energies

Energy Value Units
SCF Done: -781.919608433 Eh
Zero-point correction 0.490761 Eh
Thermal correction to Energy 0.511093 Eh
Thermal correction to Enthalpy 0.512037 Eh
Thermal correction to Gibbs Free Energy 0.444675 Eh
Sum of electronic and zero-point Energies -781.428847 Eh
Sum of electronic and thermal Energies -781.408515 Eh
Sum of electronic and thermal Enthalpies -781.407571 Eh
Sum of electronic and thermal Free Energies -781.474933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2270 -0.2947 0.0562 8.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7685 -112.0715 -118.1861 0.1655 2.0517 1.7480

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