GENERAL INFO

Title: A_Lup20cat_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252007
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: -1248.69444216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9766 6.1555 -0.6000 19.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3079 -163.0076 -183.8351 23.5223 7.0277 -0.4385

JOB |

Energies

Energy Value Units
SCF Done: -1248.69444216 Eh
Zero-point correction 0.764031 Eh
Thermal correction to Energy 0.796066 Eh
Thermal correction to Enthalpy 0.797010 Eh
Thermal correction to Gibbs Free Energy 0.705436 Eh
Sum of electronic and zero-point Energies -1247.930411 Eh
Sum of electronic and thermal Energies -1247.898376 Eh
Sum of electronic and thermal Enthalpies -1247.897432 Eh
Sum of electronic and thermal Free Energies -1247.989006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9766 6.1555 -0.6000 19.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3079 -163.0076 -183.8351 23.5223 7.0277 -0.4385

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