GENERAL INFO

Title: C_primeprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480001
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: -781.579888750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1675 -2.5130 0.6504 2.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8305 -95.5241 -115.1024 3.5611 0.2201 -0.8731

JOB |

Energies

Energy Value Units
SCF Done: -781.579888750 Eh
Zero-point correction 0.487093 Eh
Thermal correction to Energy 0.510111 Eh
Thermal correction to Enthalpy 0.511055 Eh
Thermal correction to Gibbs Free Energy 0.436068 Eh
Sum of electronic and zero-point Energies -781.092796 Eh
Sum of electronic and thermal Energies -781.069778 Eh
Sum of electronic and thermal Enthalpies -781.068834 Eh
Sum of electronic and thermal Free Energies -781.143821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1675 -2.5130 0.6504 2.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8305 -95.5241 -115.1024 3.5611 0.2201 -0.8731

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