GENERAL INFO

Title: 000246868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.912062840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 1.5564 1.7241 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1306 -89.7055 -102.8473 4.0731 6.5211 -1.3278

JOB |

Energies

Energy Value Units
SCF Done: -730.912042839 Eh
Zero-point correction 0.281311 Eh
Thermal correction to Energy 0.298418 Eh
Thermal correction to Enthalpy 0.299362 Eh
Thermal correction to Gibbs Free Energy 0.235700 Eh
Sum of electronic and zero-point Energies -730.630731 Eh
Sum of electronic and thermal Energies -730.613625 Eh
Sum of electronic and thermal Enthalpies -730.612681 Eh
Sum of electronic and thermal Free Energies -730.676342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 1.4236 -1.8435 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7602 -88.8092 -103.1048 -4.0640 7.2061 -0.2911

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