GENERAL INFO

Title: 000058172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35526
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: -768.952556711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5394 -2.7001 -1.7155 3.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6854 -91.3421 -107.1637 -1.6711 -2.5126 -3.8663

JOB |

Energies

Energy Value Units
SCF Done: -768.952520526 Eh
Zero-point correction 0.285377 Eh
Thermal correction to Energy 0.304158 Eh
Thermal correction to Enthalpy 0.305102 Eh
Thermal correction to Gibbs Free Energy 0.237996 Eh
Sum of electronic and zero-point Energies -768.667143 Eh
Sum of electronic and thermal Energies -768.648363 Eh
Sum of electronic and thermal Enthalpies -768.647419 Eh
Sum of electronic and thermal Free Energies -768.714525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5934 2.7714 -1.5448 3.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1273 -91.6959 -106.4909 -2.3807 3.1998 3.8856

Report data Creative Commons License
This HTML file Creative Commons License