GENERAL INFO

Title: 000251054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.885143861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 3.4582 -2.6524 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6107 -105.4010 -105.8754 -13.0640 2.1410 -2.6342

JOB |

Energies

Energy Value Units
SCF Done: -842.885162772 Eh
Zero-point correction 0.268713 Eh
Thermal correction to Energy 0.287338 Eh
Thermal correction to Enthalpy 0.288282 Eh
Thermal correction to Gibbs Free Energy 0.218126 Eh
Sum of electronic and zero-point Energies -842.616449 Eh
Sum of electronic and thermal Energies -842.597824 Eh
Sum of electronic and thermal Enthalpies -842.596880 Eh
Sum of electronic and thermal Free Energies -842.667037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1455 4.2203 -0.8963 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2590 -104.1023 -107.6906 -12.1830 -3.2790 -2.2044

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