GENERAL INFO

Title: 000095848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 3
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: -768.972042930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9088 1.3173 -0.0366 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5989 -106.1862 -92.4746 15.7949 -0.2366 -0.0379

JOB |

Energies

Energy Value Units
SCF Done: -768.972039237 Eh
Zero-point correction 0.285396 Eh
Thermal correction to Energy 0.301710 Eh
Thermal correction to Enthalpy 0.302654 Eh
Thermal correction to Gibbs Free Energy 0.238163 Eh
Sum of electronic and zero-point Energies -768.686643 Eh
Sum of electronic and thermal Energies -768.670330 Eh
Sum of electronic and thermal Enthalpies -768.669385 Eh
Sum of electronic and thermal Free Energies -768.733877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9203 1.3004 0.0307 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1008 -106.1610 -92.4758 -16.0818 -0.1464 0.1065

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