GENERAL INFO

Title: 000184689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112436
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: -844.130603785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9098 -1.4181 2.1562 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8944 -102.3757 -111.0908 -1.2961 -2.4279 9.9493

JOB |

Energies

Energy Value Units
SCF Done: -844.130512788 Eh
Zero-point correction 0.292402 Eh
Thermal correction to Energy 0.310422 Eh
Thermal correction to Enthalpy 0.311366 Eh
Thermal correction to Gibbs Free Energy 0.244325 Eh
Sum of electronic and zero-point Energies -843.838111 Eh
Sum of electronic and thermal Energies -843.820091 Eh
Sum of electronic and thermal Enthalpies -843.819147 Eh
Sum of electronic and thermal Free Energies -843.886187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8282 0.8095 2.4797 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7742 -97.9344 -114.9591 -1.5993 3.6311 -6.4997

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