GENERAL INFO

Title: 000244502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.380084880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 -0.7006 -0.3840 1.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0131 -103.1592 -101.4745 9.6711 -8.0136 0.1667

JOB |

Energies

Energy Value Units
SCF Done: -809.380001011 Eh
Zero-point correction 0.340059 Eh
Thermal correction to Energy 0.359156 Eh
Thermal correction to Enthalpy 0.360100 Eh
Thermal correction to Gibbs Free Energy 0.288148 Eh
Sum of electronic and zero-point Energies -809.039942 Eh
Sum of electronic and thermal Energies -809.020845 Eh
Sum of electronic and thermal Enthalpies -809.019901 Eh
Sum of electronic and thermal Free Energies -809.091853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3279 -0.9318 -0.3654 1.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3593 -107.0964 -100.7268 11.8556 9.0949 -4.2831

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