GENERAL INFO

Title: 000032252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 3
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: -807.030951572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 0.1825 -2.4668 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1299 -102.9887 -105.9825 0.9750 0.8642 5.1356

JOB |

Energies

Energy Value Units
SCF Done: -807.030873599 Eh
Zero-point correction 0.298677 Eh
Thermal correction to Energy 0.314133 Eh
Thermal correction to Enthalpy 0.315077 Eh
Thermal correction to Gibbs Free Energy 0.255314 Eh
Sum of electronic and zero-point Energies -806.732197 Eh
Sum of electronic and thermal Energies -806.716740 Eh
Sum of electronic and thermal Enthalpies -806.715796 Eh
Sum of electronic and thermal Free Energies -806.775560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3659 0.2193 -2.4404 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2484 -101.4785 -107.4983 0.6747 -1.2302 -4.3304

Report data Creative Commons License
This HTML file Creative Commons License