GENERAL INFO

Title: 000251338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.095779186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 -0.1515 -1.5060 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1163 -96.2604 -101.0001 -2.3025 5.2396 2.2862

JOB |

Energies

Energy Value Units
SCF Done: -733.095535194 Eh
Zero-point correction 0.314705 Eh
Thermal correction to Energy 0.330469 Eh
Thermal correction to Enthalpy 0.331413 Eh
Thermal correction to Gibbs Free Energy 0.271124 Eh
Sum of electronic and zero-point Energies -732.780830 Eh
Sum of electronic and thermal Energies -732.765066 Eh
Sum of electronic and thermal Enthalpies -732.764122 Eh
Sum of electronic and thermal Free Energies -732.824411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8481 0.0798 -1.4738 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7676 -96.8102 -100.9202 -3.0610 -4.8804 -2.6790

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