GENERAL INFO

Title: 000057236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -882.172093302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 -0.1395 0.3739 1.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8092 -106.7481 -114.9729 0.7686 -2.4610 -3.6876

JOB |

Energies

Energy Value Units
SCF Done: -882.172072955 Eh
Zero-point correction 0.297447 Eh
Thermal correction to Energy 0.317217 Eh
Thermal correction to Enthalpy 0.318161 Eh
Thermal correction to Gibbs Free Energy 0.245232 Eh
Sum of electronic and zero-point Energies -881.874626 Eh
Sum of electronic and thermal Energies -881.854856 Eh
Sum of electronic and thermal Enthalpies -881.853912 Eh
Sum of electronic and thermal Free Energies -881.926841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4115 0.0327 0.2870 1.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3632 -106.8360 -115.2898 0.4499 -2.0172 -3.3646

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