GENERAL INFO

Title: 000057772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -770.172504618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7348 2.0709 -0.8632 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8872 -100.4789 -104.7030 -9.0017 -5.4952 -0.7945

JOB |

Energies

Energy Value Units
SCF Done: -770.172451464 Eh
Zero-point correction 0.308582 Eh
Thermal correction to Energy 0.328373 Eh
Thermal correction to Enthalpy 0.329317 Eh
Thermal correction to Gibbs Free Energy 0.257566 Eh
Sum of electronic and zero-point Energies -769.863869 Eh
Sum of electronic and thermal Energies -769.844079 Eh
Sum of electronic and thermal Enthalpies -769.843134 Eh
Sum of electronic and thermal Free Energies -769.914886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6883 -1.9358 1.2032 2.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7556 -101.4714 -104.6083 9.6882 3.8183 -1.0569

Report data Creative Commons License
This HTML file Creative Commons License