GENERAL INFO

Title: J_PreamrynCat_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251990
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C30H51O
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: -1248.71420066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4590 -1.5471 0.5501 13.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0911 -171.9404 -183.4231 -3.7647 -4.2370 2.1277

JOB |

Energies

Energy Value Units
SCF Done: -1248.71420066 Eh
Zero-point correction 0.765827 Eh
Thermal correction to Energy 0.797148 Eh
Thermal correction to Enthalpy 0.798092 Eh
Thermal correction to Gibbs Free Energy 0.709519 Eh
Sum of electronic and zero-point Energies -1247.948374 Eh
Sum of electronic and thermal Energies -1247.917053 Eh
Sum of electronic and thermal Enthalpies -1247.916109 Eh
Sum of electronic and thermal Free Energies -1248.004681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4590 -1.5471 0.5501 13.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0911 -171.9404 -183.4231 -3.7647 -4.2370 2.1277

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