GENERAL INFO

Title: 000101140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80996
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: -804.848160073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 1.1390 -1.0726 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5755 -93.9236 -105.0568 -7.5231 9.4692 5.6412

JOB |

Energies

Energy Value Units
SCF Done: -804.848152897 Eh
Zero-point correction 0.264448 Eh
Thermal correction to Energy 0.280869 Eh
Thermal correction to Enthalpy 0.281813 Eh
Thermal correction to Gibbs Free Energy 0.217198 Eh
Sum of electronic and zero-point Energies -804.583705 Eh
Sum of electronic and thermal Energies -804.567284 Eh
Sum of electronic and thermal Enthalpies -804.566340 Eh
Sum of electronic and thermal Free Energies -804.630954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 1.1727 -1.0492 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1889 -93.6672 -104.8116 -7.5927 9.3811 5.5703

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