GENERAL INFO

Title: 000277111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.908224028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0225 0.4571 -1.7879 6.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4465 -85.9460 -97.0550 0.8405 6.0557 -1.0309

JOB |

Energies

Energy Value Units
SCF Done: -730.908164164 Eh
Zero-point correction 0.284594 Eh
Thermal correction to Energy 0.300533 Eh
Thermal correction to Enthalpy 0.301478 Eh
Thermal correction to Gibbs Free Energy 0.241431 Eh
Sum of electronic and zero-point Energies -730.623570 Eh
Sum of electronic and thermal Energies -730.607631 Eh
Sum of electronic and thermal Enthalpies -730.606687 Eh
Sum of electronic and thermal Free Energies -730.666734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9959 0.3267 1.8996 6.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7597 -86.5915 -97.3368 -3.8640 -6.4194 -2.0242

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