GENERAL INFO

Title: 000244346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.114256943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -0.9888 -0.6544 1.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2183 -83.6340 -83.1397 -1.0175 0.4426 1.7817

JOB |

Energies

Energy Value Units
SCF Done: -546.114246029 Eh
Zero-point correction 0.333599 Eh
Thermal correction to Energy 0.351212 Eh
Thermal correction to Enthalpy 0.352156 Eh
Thermal correction to Gibbs Free Energy 0.285404 Eh
Sum of electronic and zero-point Energies -545.780647 Eh
Sum of electronic and thermal Energies -545.763034 Eh
Sum of electronic and thermal Enthalpies -545.762090 Eh
Sum of electronic and thermal Free Energies -545.828842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 -1.0240 0.5600 1.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3164 -83.2791 -83.4047 1.0186 0.6766 -1.7473

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