GENERAL INFO

Title: 000103393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -656.872835424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 -0.3842 1.3320 1.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9422 -85.2025 -92.0330 0.2308 0.7471 3.0532

JOB |

Energies

Energy Value Units
SCF Done: -656.872794792 Eh
Zero-point correction 0.294040 Eh
Thermal correction to Energy 0.312392 Eh
Thermal correction to Enthalpy 0.313336 Eh
Thermal correction to Gibbs Free Energy 0.246096 Eh
Sum of electronic and zero-point Energies -656.578755 Eh
Sum of electronic and thermal Energies -656.560403 Eh
Sum of electronic and thermal Enthalpies -656.559459 Eh
Sum of electronic and thermal Free Energies -656.626698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 -0.3426 -1.3370 1.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7742 -84.9757 -92.4158 -0.4767 0.6210 -2.5842

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