GENERAL INFO

Title: 000178769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104381
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: -882.071386050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2502 -1.1846 5.4413 7.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7159 -115.0971 -116.4422 -20.7664 10.2630 -6.5806

JOB |

Energies

Energy Value Units
SCF Done: -882.071296955 Eh
Zero-point correction 0.296356 Eh
Thermal correction to Energy 0.315081 Eh
Thermal correction to Enthalpy 0.316026 Eh
Thermal correction to Gibbs Free Energy 0.250570 Eh
Sum of electronic and zero-point Energies -881.774941 Eh
Sum of electronic and thermal Energies -881.756216 Eh
Sum of electronic and thermal Enthalpies -881.755271 Eh
Sum of electronic and thermal Free Energies -881.820727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2011 -1.6208 5.3768 7.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1782 -111.9919 -118.8993 -22.4897 8.1476 -5.9126

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