GENERAL INFO

Title: I_PrePreamrynCat_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251992
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: -1248.71444455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4874 -3.1263 -0.0400 17.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9018 -172.0704 -183.0630 4.4054 -4.8440 0.7443

JOB |

Energies

Energy Value Units
SCF Done: -1248.71444455 Eh
Zero-point correction 0.765592 Eh
Thermal correction to Energy 0.796967 Eh
Thermal correction to Enthalpy 0.797912 Eh
Thermal correction to Gibbs Free Energy 0.709415 Eh
Sum of electronic and zero-point Energies -1247.948852 Eh
Sum of electronic and thermal Energies -1247.917477 Eh
Sum of electronic and thermal Enthalpies -1247.916533 Eh
Sum of electronic and thermal Free Energies -1248.005029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4874 -3.1263 -0.0400 17.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9018 -172.0704 -183.0630 4.4054 -4.8440 0.7443

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