GENERAL INFO

Title: BioD1_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320229
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H25
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.287144597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2195 0.6263 0.7631 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2653 -74.9883 -85.0680 1.8986 -0.3438 -0.3467

JOB |

Energies

Energy Value Units
SCF Done: -586.287144597 Eh
Zero-point correction 0.369936 Eh
Thermal correction to Energy 0.385950 Eh
Thermal correction to Enthalpy 0.386894 Eh
Thermal correction to Gibbs Free Energy 0.327755 Eh
Sum of electronic and zero-point Energies -585.917209 Eh
Sum of electronic and thermal Energies -585.901194 Eh
Sum of electronic and thermal Enthalpies -585.900250 Eh
Sum of electronic and thermal Free Energies -585.959389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2195 0.6263 0.7631 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2653 -74.9883 -85.0680 1.8986 -0.3438 -0.3467

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