GENERAL INFO

Title: 000187885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118255
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: -768.892276972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7526 -2.2786 -4.0534 9.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3396 -112.2252 -99.8892 0.1464 -7.6420 2.2566

JOB |

Energies

Energy Value Units
SCF Done: -768.892207285 Eh
Zero-point correction 0.282258 Eh
Thermal correction to Energy 0.302271 Eh
Thermal correction to Enthalpy 0.303215 Eh
Thermal correction to Gibbs Free Energy 0.231408 Eh
Sum of electronic and zero-point Energies -768.609949 Eh
Sum of electronic and thermal Energies -768.589936 Eh
Sum of electronic and thermal Enthalpies -768.588992 Eh
Sum of electronic and thermal Free Energies -768.660799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3696 1.5386 2.8429 9.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9795 -113.1405 -98.9533 -1.6375 -6.7007 1.5735

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