GENERAL INFO

Title: 000207738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123366
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: -956.126177479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7302 -0.4105 -0.0906 3.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1972 -102.1971 -119.7956 5.1156 8.1377 0.6080

JOB |

Energies

Energy Value Units
SCF Done: -956.126163184 Eh
Zero-point correction 0.284103 Eh
Thermal correction to Energy 0.301610 Eh
Thermal correction to Enthalpy 0.302554 Eh
Thermal correction to Gibbs Free Energy 0.234874 Eh
Sum of electronic and zero-point Energies -955.842060 Eh
Sum of electronic and thermal Energies -955.824553 Eh
Sum of electronic and thermal Enthalpies -955.823609 Eh
Sum of electronic and thermal Free Energies -955.891289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6858 -0.7119 -0.0387 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6072 -106.1028 -117.4528 -9.3168 5.3596 6.7374

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