GENERAL INFO

Title: 000057880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -730.942167824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 2.6761 0.0092 2.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6334 -97.6133 -97.8820 -12.4944 -1.3187 1.0582

JOB |

Energies

Energy Value Units
SCF Done: -730.942137156 Eh
Zero-point correction 0.282721 Eh
Thermal correction to Energy 0.300082 Eh
Thermal correction to Enthalpy 0.301026 Eh
Thermal correction to Gibbs Free Energy 0.236894 Eh
Sum of electronic and zero-point Energies -730.659416 Eh
Sum of electronic and thermal Energies -730.642056 Eh
Sum of electronic and thermal Enthalpies -730.641111 Eh
Sum of electronic and thermal Free Energies -730.705243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 -2.3629 -0.1413 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7442 -103.8598 -97.7625 7.9918 2.2039 0.5563

Report data Creative Commons License
This HTML file Creative Commons License