GENERAL INFO

Title: 000034881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26891
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: -730.872117457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9616 -0.7940 0.4848 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8517 -98.9044 -95.6716 14.5496 1.0772 -6.4399

JOB |

Energies

Energy Value Units
SCF Done: -730.872081094 Eh
Zero-point correction 0.280362 Eh
Thermal correction to Energy 0.298307 Eh
Thermal correction to Enthalpy 0.299252 Eh
Thermal correction to Gibbs Free Energy 0.234032 Eh
Sum of electronic and zero-point Energies -730.591719 Eh
Sum of electronic and thermal Energies -730.573774 Eh
Sum of electronic and thermal Enthalpies -730.572829 Eh
Sum of electronic and thermal Free Energies -730.638050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9544 0.7371 -0.6178 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9911 -94.8397 -98.2220 -14.8537 -4.7506 -4.8824

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