GENERAL INFO

Title: 000232472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O
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: -585.393989201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1825 -1.8463 -0.6817 1.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9028 -84.4082 -91.8638 4.6099 1.5499 -2.2654

JOB |

Energies

Energy Value Units
SCF Done: -585.394028597 Eh
Zero-point correction 0.364741 Eh
Thermal correction to Energy 0.381510 Eh
Thermal correction to Enthalpy 0.382454 Eh
Thermal correction to Gibbs Free Energy 0.320604 Eh
Sum of electronic and zero-point Energies -585.029288 Eh
Sum of electronic and thermal Energies -585.012519 Eh
Sum of electronic and thermal Enthalpies -585.011574 Eh
Sum of electronic and thermal Free Energies -585.073424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -1.2440 1.5337 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3930 -84.8409 -91.9105 -3.5368 3.7080 -1.9411

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