GENERAL INFO

Title: 000161206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101773
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: -883.330573931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 -1.3675 -1.3399 3.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1242 -104.6524 -125.7637 1.1934 -9.2758 3.2241

JOB |

Energies

Energy Value Units
SCF Done: -883.330656411 Eh
Zero-point correction 0.316445 Eh
Thermal correction to Energy 0.337885 Eh
Thermal correction to Enthalpy 0.338829 Eh
Thermal correction to Gibbs Free Energy 0.262416 Eh
Sum of electronic and zero-point Energies -883.014211 Eh
Sum of electronic and thermal Energies -882.992771 Eh
Sum of electronic and thermal Enthalpies -882.991827 Eh
Sum of electronic and thermal Free Energies -883.068241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8894 1.7637 0.9722 3.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8659 -105.3559 -126.6216 1.9569 8.5840 -5.3331

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