GENERAL INFO

Title: 000285889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5
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: -919.263583096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2516 -0.8995 2.8854 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5163 -97.8866 -107.9389 -2.6959 2.7947 0.3454

JOB |

Energies

Energy Value Units
SCF Done: -919.263564191 Eh
Zero-point correction 0.294110 Eh
Thermal correction to Energy 0.315052 Eh
Thermal correction to Enthalpy 0.315996 Eh
Thermal correction to Gibbs Free Energy 0.240203 Eh
Sum of electronic and zero-point Energies -918.969454 Eh
Sum of electronic and thermal Energies -918.948512 Eh
Sum of electronic and thermal Enthalpies -918.947568 Eh
Sum of electronic and thermal Free Energies -919.023361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6701 -0.5302 -2.9098 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5046 -97.5347 -108.7799 1.6233 3.2884 1.5495

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