GENERAL INFO

Title: BioIIrelaxB_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320221
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: -884.350865907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3408 0.5250 -1.4437 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9187 -120.6479 -110.3241 3.4286 -1.2274 3.7526

JOB |

Energies

Energy Value Units
SCF Done: -884.350865907 Eh
Zero-point correction 0.330558 Eh
Thermal correction to Energy 0.349508 Eh
Thermal correction to Enthalpy 0.350452 Eh
Thermal correction to Gibbs Free Energy 0.283816 Eh
Sum of electronic and zero-point Energies -884.020308 Eh
Sum of electronic and thermal Energies -884.001358 Eh
Sum of electronic and thermal Enthalpies -884.000414 Eh
Sum of electronic and thermal Free Energies -884.067050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3408 0.5250 -1.4437 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9187 -120.6479 -110.3241 3.4286 -1.2274 3.7526

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