GENERAL INFO

Title: 000130164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 5
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: -956.103281763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4890 -3.5962 1.5029 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8939 -112.7361 -117.4869 11.7778 5.5966 2.9085

JOB |

Energies

Energy Value Units
SCF Done: -956.103295372 Eh
Zero-point correction 0.279286 Eh
Thermal correction to Energy 0.298798 Eh
Thermal correction to Enthalpy 0.299743 Eh
Thermal correction to Gibbs Free Energy 0.228989 Eh
Sum of electronic and zero-point Energies -955.824009 Eh
Sum of electronic and thermal Energies -955.804497 Eh
Sum of electronic and thermal Enthalpies -955.803553 Eh
Sum of electronic and thermal Free Energies -955.874306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5822 -3.3969 -1.6744 5.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9111 -112.7619 -117.7325 -11.7867 5.2077 -2.7123

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