GENERAL INFO

Title: 000090122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57563
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: -730.904063971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8738 -0.1444 -2.0297 2.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1964 -92.9400 -94.9834 6.7423 1.5177 -7.8333

JOB |

Energies

Energy Value Units
SCF Done: -730.904033521 Eh
Zero-point correction 0.282689 Eh
Thermal correction to Energy 0.299829 Eh
Thermal correction to Enthalpy 0.300773 Eh
Thermal correction to Gibbs Free Energy 0.233055 Eh
Sum of electronic and zero-point Energies -730.621345 Eh
Sum of electronic and thermal Energies -730.604204 Eh
Sum of electronic and thermal Enthalpies -730.603260 Eh
Sum of electronic and thermal Free Energies -730.670979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8577 -0.0310 -2.0413 2.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6687 -92.1726 -95.9886 6.6033 1.4221 -7.7990

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