GENERAL INFO

Title: 000166831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103560
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: -883.351887773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 -0.0530 0.1612 0.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6812 -117.0148 -115.2447 -2.3804 2.4179 2.7220

JOB |

Energies

Energy Value Units
SCF Done: -883.351883557 Eh
Zero-point correction 0.319762 Eh
Thermal correction to Energy 0.338220 Eh
Thermal correction to Enthalpy 0.339164 Eh
Thermal correction to Gibbs Free Energy 0.274321 Eh
Sum of electronic and zero-point Energies -883.032122 Eh
Sum of electronic and thermal Energies -883.013664 Eh
Sum of electronic and thermal Enthalpies -883.012719 Eh
Sum of electronic and thermal Free Energies -883.077563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2884 0.1469 -0.0969 0.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4269 -119.3083 -113.2305 3.0549 -0.7052 0.2296

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