GENERAL INFO

Title: 000043093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -804.841589906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0736 3.9490 1.0371 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6621 -95.2218 -103.0899 -4.3781 -6.4753 -1.9042

JOB |

Energies

Energy Value Units
SCF Done: -804.841572398 Eh
Zero-point correction 0.262379 Eh
Thermal correction to Energy 0.280615 Eh
Thermal correction to Enthalpy 0.281560 Eh
Thermal correction to Gibbs Free Energy 0.214775 Eh
Sum of electronic and zero-point Energies -804.579194 Eh
Sum of electronic and thermal Energies -804.560957 Eh
Sum of electronic and thermal Enthalpies -804.560013 Eh
Sum of electronic and thermal Free Energies -804.626797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9979 4.0195 -0.9060 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0638 -94.7122 -103.4954 5.5553 -5.6601 2.3810

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