GENERAL INFO

Title: 000041980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -767.730152318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2624 -2.8299 0.3307 4.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1339 -101.0547 -101.5052 6.5905 -1.2678 -2.8355

JOB |

Energies

Energy Value Units
SCF Done: -767.730170908 Eh
Zero-point correction 0.265642 Eh
Thermal correction to Energy 0.281583 Eh
Thermal correction to Enthalpy 0.282527 Eh
Thermal correction to Gibbs Free Energy 0.220244 Eh
Sum of electronic and zero-point Energies -767.464529 Eh
Sum of electronic and thermal Energies -767.448588 Eh
Sum of electronic and thermal Enthalpies -767.447644 Eh
Sum of electronic and thermal Free Energies -767.509927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2560 -2.8553 -0.0657 4.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5683 -101.0745 -101.9454 -6.6344 -0.8683 2.7914

Report data Creative Commons License
This HTML file Creative Commons License