GENERAL INFO

Title: 000182524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.117457483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -0.3951 -0.3321 0.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7600 -103.1556 -110.0770 1.7001 -11.6730 -0.5521

JOB |

Energies

Energy Value Units
SCF Done: -844.117430992 Eh
Zero-point correction 0.290686 Eh
Thermal correction to Energy 0.310163 Eh
Thermal correction to Enthalpy 0.311107 Eh
Thermal correction to Gibbs Free Energy 0.241305 Eh
Sum of electronic and zero-point Energies -843.826745 Eh
Sum of electronic and thermal Energies -843.807268 Eh
Sum of electronic and thermal Enthalpies -843.806324 Eh
Sum of electronic and thermal Free Energies -843.876126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 -0.4366 -0.3189 0.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1167 -103.4995 -110.4979 -0.3099 -11.3390 1.2628

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