GENERAL INFO

Title: Biocplus_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320234
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H19O3
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: -808.293093009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0014 3.1327 2.1499 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6192 -80.6779 -87.5528 17.6872 10.0629 -0.3143

JOB |

Energies

Energy Value Units
SCF Done: -808.293093009 Eh
Zero-point correction 0.316978 Eh
Thermal correction to Energy 0.333272 Eh
Thermal correction to Enthalpy 0.334216 Eh
Thermal correction to Gibbs Free Energy 0.274863 Eh
Sum of electronic and zero-point Energies -807.976115 Eh
Sum of electronic and thermal Energies -807.959821 Eh
Sum of electronic and thermal Enthalpies -807.958877 Eh
Sum of electronic and thermal Free Energies -808.018230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0014 3.1327 2.1499 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6192 -80.6779 -87.5528 17.6872 10.0629 -0.3143

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