GENERAL INFO

Title: 000180308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.266962553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1565 1.0430 1.8900 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4590 -122.8313 -107.6765 -8.6080 2.7964 0.2166

JOB |

Energies

Energy Value Units
SCF Done: -883.266956061 Eh
Zero-point correction 0.319795 Eh
Thermal correction to Energy 0.338739 Eh
Thermal correction to Enthalpy 0.339683 Eh
Thermal correction to Gibbs Free Energy 0.274078 Eh
Sum of electronic and zero-point Energies -882.947161 Eh
Sum of electronic and thermal Energies -882.928217 Eh
Sum of electronic and thermal Enthalpies -882.927273 Eh
Sum of electronic and thermal Free Energies -882.992878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 1.0512 1.8743 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7885 -122.6291 -107.6041 -8.7025 2.7750 0.2630

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