GENERAL INFO

Title: 000186209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -768.969729616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8303 1.6830 -1.6186 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1002 -102.8511 -104.0981 13.3182 6.1894 -2.8110

JOB |

Energies

Energy Value Units
SCF Done: -768.969739168 Eh
Zero-point correction 0.288021 Eh
Thermal correction to Energy 0.305900 Eh
Thermal correction to Enthalpy 0.306844 Eh
Thermal correction to Gibbs Free Energy 0.242879 Eh
Sum of electronic and zero-point Energies -768.681718 Eh
Sum of electronic and thermal Energies -768.663839 Eh
Sum of electronic and thermal Enthalpies -768.662895 Eh
Sum of electronic and thermal Free Energies -768.726860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 1.5997 -1.6586 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0825 -103.4152 -103.6636 13.6997 5.7493 -2.3253

Report data Creative Commons License
This HTML file Creative Commons License