GENERAL INFO

Title: 000256923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.145201117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0522 -0.4815 -2.0778 2.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0897 -93.0150 -110.1326 -3.7628 -4.9635 -0.6782

JOB |

Energies

Energy Value Units
SCF Done: -808.145185899 Eh
Zero-point correction 0.316559 Eh
Thermal correction to Energy 0.335257 Eh
Thermal correction to Enthalpy 0.336201 Eh
Thermal correction to Gibbs Free Energy 0.269814 Eh
Sum of electronic and zero-point Energies -807.828627 Eh
Sum of electronic and thermal Energies -807.809929 Eh
Sum of electronic and thermal Enthalpies -807.808985 Eh
Sum of electronic and thermal Free Energies -807.875371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0472 -1.0269 1.8747 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2581 -93.7801 -109.4132 4.7359 -3.7496 4.3817

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