GENERAL INFO

Title: 000068378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -920.151613620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2303 -0.0001 0.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3555 -101.7376 -110.4521 0.0032 -4.1058 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -920.151619707 Eh
Zero-point correction 0.304368 Eh
Thermal correction to Energy 0.323704 Eh
Thermal correction to Enthalpy 0.324648 Eh
Thermal correction to Gibbs Free Energy 0.254071 Eh
Sum of electronic and zero-point Energies -919.847251 Eh
Sum of electronic and thermal Energies -919.827916 Eh
Sum of electronic and thermal Enthalpies -919.826972 Eh
Sum of electronic and thermal Free Energies -919.897548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2302 0.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4036 -110.4037 -101.7763 -4.1645 0.0023 0.0027

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