GENERAL INFO

Title: /syn_cpp re_D_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478649
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: -781.904754770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9764 -0.2697 -0.7046 12.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1188 -115.4618 -115.8474 -1.0284 4.4269 1.7256

JOB |

Energies

Energy Value Units
SCF Done: -781.904754770 Eh
Zero-point correction 0.488569 Eh
Thermal correction to Energy 0.509335 Eh
Thermal correction to Enthalpy 0.510279 Eh
Thermal correction to Gibbs Free Energy 0.441546 Eh
Sum of electronic and zero-point Energies -781.416185 Eh
Sum of electronic and thermal Energies -781.395420 Eh
Sum of electronic and thermal Enthalpies -781.394476 Eh
Sum of electronic and thermal Free Energies -781.463209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9764 -0.2697 -0.7046 12.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1188 -115.4618 -115.8474 -1.0284 4.4269 1.7256

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