GENERAL INFO

Title: H_PrePrePreamrynCat_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251994
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: -1248.69924511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4482 3.5221 -1.6954 19.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3012 -171.1285 -184.8113 8.5686 -2.8845 -4.3990

JOB |

Energies

Energy Value Units
SCF Done: -1248.69924511 Eh
Zero-point correction 0.765787 Eh
Thermal correction to Energy 0.797105 Eh
Thermal correction to Enthalpy 0.798049 Eh
Thermal correction to Gibbs Free Energy 0.709059 Eh
Sum of electronic and zero-point Energies -1247.933458 Eh
Sum of electronic and thermal Energies -1247.902140 Eh
Sum of electronic and thermal Enthalpies -1247.901196 Eh
Sum of electronic and thermal Free Energies -1247.990186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4482 3.5221 -1.6954 19.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3012 -171.1285 -184.8113 8.5686 -2.8845 -4.3990

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