GENERAL INFO

Title: 000143577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 1
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: -586.589784889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8802 0.1907 -0.7297 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2784 -89.1011 -91.0014 2.9060 2.0881 -3.0097

JOB |

Energies

Energy Value Units
SCF Done: -586.589835690 Eh
Zero-point correction 0.384390 Eh
Thermal correction to Energy 0.403881 Eh
Thermal correction to Enthalpy 0.404825 Eh
Thermal correction to Gibbs Free Energy 0.333754 Eh
Sum of electronic and zero-point Energies -586.205445 Eh
Sum of electronic and thermal Energies -586.185954 Eh
Sum of electronic and thermal Enthalpies -586.185010 Eh
Sum of electronic and thermal Free Energies -586.256082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8809 0.1588 -0.7354 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2981 -89.3642 -90.7276 3.0293 1.9491 -3.0923

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