GENERAL INFO

Title: BioII_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320227
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H20O4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.384280408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1054 0.9862 -2.1172 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8598 -104.3668 -117.2512 -4.9991 4.7724 -0.5853

JOB |

Energies

Energy Value Units
SCF Done: -884.384280408 Eh
Zero-point correction 0.335306 Eh
Thermal correction to Energy 0.351693 Eh
Thermal correction to Enthalpy 0.352637 Eh
Thermal correction to Gibbs Free Energy 0.293715 Eh
Sum of electronic and zero-point Energies -884.048974 Eh
Sum of electronic and thermal Energies -884.032587 Eh
Sum of electronic and thermal Enthalpies -884.031643 Eh
Sum of electronic and thermal Free Energies -884.090566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1054 0.9862 -2.1172 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8598 -104.3668 -117.2512 -4.9991 4.7724 -0.5853

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