GENERAL INFO

Title: 000105902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -694.957057718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2441 -2.3005 1.3393 2.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6820 -88.5276 -98.2025 -1.8769 5.9702 -0.3718

JOB |

Energies

Energy Value Units
SCF Done: -694.957109901 Eh
Zero-point correction 0.303623 Eh
Thermal correction to Energy 0.321700 Eh
Thermal correction to Enthalpy 0.322644 Eh
Thermal correction to Gibbs Free Energy 0.257910 Eh
Sum of electronic and zero-point Energies -694.653487 Eh
Sum of electronic and thermal Energies -694.635410 Eh
Sum of electronic and thermal Enthalpies -694.634466 Eh
Sum of electronic and thermal Free Energies -694.699200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 -2.2619 1.2654 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5191 -87.9520 -99.0324 -1.6369 5.8410 -0.0707

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