GENERAL INFO

Title: 000176906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105319
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: -883.345822571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0011 -2.1295 -1.0251 7.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5584 -116.4853 -110.1118 -12.8335 -5.5335 -2.7494

JOB |

Energies

Energy Value Units
SCF Done: -883.345828456 Eh
Zero-point correction 0.323716 Eh
Thermal correction to Energy 0.341174 Eh
Thermal correction to Enthalpy 0.342118 Eh
Thermal correction to Gibbs Free Energy 0.280221 Eh
Sum of electronic and zero-point Energies -883.022113 Eh
Sum of electronic and thermal Energies -883.004655 Eh
Sum of electronic and thermal Enthalpies -883.003710 Eh
Sum of electronic and thermal Free Energies -883.065608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0626 -1.9330 0.9924 7.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4471 -117.3309 -110.0270 13.2963 -5.6141 2.8322

Report data Creative Commons License
This HTML file Creative Commons License