GENERAL INFO

Title: BioIIrelax_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320222
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: -884.347340192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1159 -0.7033 0.0464 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9865 -120.0926 -109.8444 -4.9676 1.9195 -0.2478

JOB |

Energies

Energy Value Units
SCF Done: -884.347340192 Eh
Zero-point correction 0.331412 Eh
Thermal correction to Energy 0.349997 Eh
Thermal correction to Enthalpy 0.350941 Eh
Thermal correction to Gibbs Free Energy 0.285683 Eh
Sum of electronic and zero-point Energies -884.015928 Eh
Sum of electronic and thermal Energies -883.997344 Eh
Sum of electronic and thermal Enthalpies -883.996399 Eh
Sum of electronic and thermal Free Energies -884.061657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1159 -0.7033 0.0464 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9865 -120.0926 -109.8444 -4.9676 1.9195 -0.2478

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