GENERAL INFO

Title: C_Lup20catShiftTSircFmin_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252002
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: -1248.72058411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4122 0.2259 -0.7179 12.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0691 -171.3081 -184.9506 -7.1457 -0.2022 -2.6883

JOB |

Energies

Energy Value Units
SCF Done: -1248.72058411 Eh
Zero-point correction 0.764797 Eh
Thermal correction to Energy 0.796234 Eh
Thermal correction to Enthalpy 0.797178 Eh
Thermal correction to Gibbs Free Energy 0.707728 Eh
Sum of electronic and zero-point Energies -1247.955787 Eh
Sum of electronic and thermal Energies -1247.924350 Eh
Sum of electronic and thermal Enthalpies -1247.923406 Eh
Sum of electronic and thermal Free Energies -1248.012856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4122 0.2259 -0.7179 12.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0691 -171.3081 -184.9506 -7.1457 -0.2021 -2.6883

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