GENERAL INFO

Title: 000156601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95484
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: -883.317408428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 -3.5943 -0.7022 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4528 -120.5909 -111.2789 -20.5390 -7.4853 1.0675

JOB |

Energies

Energy Value Units
SCF Done: -883.317422659 Eh
Zero-point correction 0.322266 Eh
Thermal correction to Energy 0.340266 Eh
Thermal correction to Enthalpy 0.341210 Eh
Thermal correction to Gibbs Free Energy 0.278247 Eh
Sum of electronic and zero-point Energies -882.995157 Eh
Sum of electronic and thermal Energies -882.977157 Eh
Sum of electronic and thermal Enthalpies -882.976213 Eh
Sum of electronic and thermal Free Energies -883.039176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2785 3.5806 0.7934 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3236 -121.0600 -111.5625 20.6920 8.2130 0.3616

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