GENERAL INFO

Title: 000224781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -808.226377231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7679 -0.1123 -0.6794 2.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4675 -97.1989 -107.1285 6.3308 -1.8306 -0.4574

JOB |

Energies

Energy Value Units
SCF Done: -808.226339821 Eh
Zero-point correction 0.319611 Eh
Thermal correction to Energy 0.336857 Eh
Thermal correction to Enthalpy 0.337801 Eh
Thermal correction to Gibbs Free Energy 0.271661 Eh
Sum of electronic and zero-point Energies -807.906729 Eh
Sum of electronic and thermal Energies -807.889483 Eh
Sum of electronic and thermal Enthalpies -807.888539 Eh
Sum of electronic and thermal Free Energies -807.954679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7866 0.1285 0.5954 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9391 -98.0549 -106.9983 -7.3125 0.9716 1.5952

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