GENERAL INFO

Title: 000022629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -730.912602516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3145 -2.1831 -0.1460 2.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7752 -98.8686 -98.0675 -1.8711 -1.3511 -0.8239

JOB |

Energies

Energy Value Units
SCF Done: -730.912599952 Eh
Zero-point correction 0.282560 Eh
Thermal correction to Energy 0.299834 Eh
Thermal correction to Enthalpy 0.300779 Eh
Thermal correction to Gibbs Free Energy 0.234280 Eh
Sum of electronic and zero-point Energies -730.630040 Eh
Sum of electronic and thermal Energies -730.612766 Eh
Sum of electronic and thermal Enthalpies -730.611821 Eh
Sum of electronic and thermal Free Energies -730.678320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 2.2073 0.1288 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2231 -98.6571 -98.0785 3.0542 1.2122 -0.8931

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