GENERAL INFO

Title: /Optimization_Product_Structures Compound_39a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494606
Program: Gaussian 16 AS64L-G16RevC.01
Author: Ross, Alicia
Formula: C15H24O3
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -811.049896938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -0.1530 1.2574 1.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0888 -98.6221 -116.7608 7.4889 6.7402 1.8015

JOB |

Energies

Energy Value Units
SCF Done: -811.049896938 Eh
Zero-point correction 0.373298 Eh
Thermal correction to Energy 0.391101 Eh
Thermal correction to Enthalpy 0.392046 Eh
Thermal correction to Gibbs Free Energy 0.330513 Eh
Sum of electronic and zero-point Energies -810.676599 Eh
Sum of electronic and thermal Energies -810.658795 Eh
Sum of electronic and thermal Enthalpies -810.657851 Eh
Sum of electronic and thermal Free Energies -810.719384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -0.1530 1.2574 1.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0888 -98.6221 -116.7608 7.4889 6.7402 1.8015

JOB |

Energies

Energy Value Units
SCF Done: -811.049896938 Eh

Energy Value Units
HF -811.0498969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -0.1530 1.2574 1.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0888 -98.6221 -116.7608 7.4889 6.7402 1.8015

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