GENERAL INFO

Title: 000005592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2621
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: -883.389608521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2292 1.3759 -0.4019 1.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8246 -113.8735 -107.8484 -17.9202 0.4107 -2.7543

JOB |

Energies

Energy Value Units
SCF Done: -883.389718363 Eh
Zero-point correction 0.319610 Eh
Thermal correction to Energy 0.339781 Eh
Thermal correction to Enthalpy 0.340726 Eh
Thermal correction to Gibbs Free Energy 0.271650 Eh
Sum of electronic and zero-point Energies -883.070108 Eh
Sum of electronic and thermal Energies -883.049937 Eh
Sum of electronic and thermal Enthalpies -883.048993 Eh
Sum of electronic and thermal Free Energies -883.118068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3105 -1.3729 0.3537 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2806 -111.0922 -108.0719 18.1604 0.4934 -2.2926

Report data Creative Commons License
This HTML file Creative Commons License