GENERAL INFO

Title: CargillIntaH_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320015
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O
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: -855.621262329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8351 -1.0857 0.8949 2.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8902 -113.7636 -111.4789 1.8859 1.1688 -0.0475

JOB |

Energies

Energy Value Units
SCF Done: -855.621262329 Eh
Zero-point correction 0.472321 Eh
Thermal correction to Energy 0.493753 Eh
Thermal correction to Enthalpy 0.494697 Eh
Thermal correction to Gibbs Free Energy 0.425041 Eh
Sum of electronic and zero-point Energies -855.148941 Eh
Sum of electronic and thermal Energies -855.127509 Eh
Sum of electronic and thermal Enthalpies -855.126565 Eh
Sum of electronic and thermal Free Energies -855.196222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8351 -1.0857 0.8949 2.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8902 -113.7636 -111.4789 1.8859 1.1688 -0.0475

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