GENERAL INFO

Title: 000068486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -805.805872464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5354 -0.2479 1.1791 5.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8686 -84.1415 -107.0498 4.4985 -7.1858 -4.4532

JOB |

Energies

Energy Value Units
SCF Done: -805.805842853 Eh
Zero-point correction 0.270774 Eh
Thermal correction to Energy 0.288414 Eh
Thermal correction to Enthalpy 0.289358 Eh
Thermal correction to Gibbs Free Energy 0.223949 Eh
Sum of electronic and zero-point Energies -805.535069 Eh
Sum of electronic and thermal Energies -805.517429 Eh
Sum of electronic and thermal Enthalpies -805.516484 Eh
Sum of electronic and thermal Free Energies -805.581894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5372 0.0085 -1.1963 5.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9479 -83.4031 -107.7954 -1.8284 -7.8347 3.7838

Report data Creative Commons License
This HTML file Creative Commons License