GENERAL INFO

Title: 000182280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.188134024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4442 0.7476 -2.4281 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8977 -105.8667 -111.1810 3.6249 -4.8323 0.5166

JOB |

Energies

Energy Value Units
SCF Done: -808.188137328 Eh
Zero-point correction 0.313035 Eh
Thermal correction to Energy 0.333350 Eh
Thermal correction to Enthalpy 0.334294 Eh
Thermal correction to Gibbs Free Energy 0.261737 Eh
Sum of electronic and zero-point Energies -807.875102 Eh
Sum of electronic and thermal Energies -807.854787 Eh
Sum of electronic and thermal Enthalpies -807.853843 Eh
Sum of electronic and thermal Free Energies -807.926400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4693 1.3249 -2.1626 2.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8778 -106.7263 -110.9818 4.4424 -3.3027 2.0832

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