GENERAL INFO

Title: 000156763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95374
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: -883.312142908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4554 -3.4770 -2.6190 6.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2710 -109.0648 -114.7634 4.1598 6.4532 4.1259

JOB |

Energies

Energy Value Units
SCF Done: -883.312138555 Eh
Zero-point correction 0.322427 Eh
Thermal correction to Energy 0.340291 Eh
Thermal correction to Enthalpy 0.341235 Eh
Thermal correction to Gibbs Free Energy 0.278638 Eh
Sum of electronic and zero-point Energies -882.989712 Eh
Sum of electronic and thermal Energies -882.971848 Eh
Sum of electronic and thermal Enthalpies -882.970903 Eh
Sum of electronic and thermal Free Energies -883.033501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4222 3.5626 2.5595 6.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9138 -109.0767 -114.7264 -4.8388 -6.5016 4.0468

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