GENERAL INFO

Title: 000136715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69371
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: -586.589813687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8358 0.2744 0.7641 2.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1192 -91.2539 -91.3795 4.9057 -0.3380 -3.0794

JOB |

Energies

Energy Value Units
SCF Done: -586.589810020 Eh
Zero-point correction 0.384460 Eh
Thermal correction to Energy 0.403896 Eh
Thermal correction to Enthalpy 0.404840 Eh
Thermal correction to Gibbs Free Energy 0.334106 Eh
Sum of electronic and zero-point Energies -586.205350 Eh
Sum of electronic and thermal Energies -586.185914 Eh
Sum of electronic and thermal Enthalpies -586.184970 Eh
Sum of electronic and thermal Free Energies -586.255704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8393 -0.3037 -0.7445 2.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1494 -91.5213 -91.0733 -4.8967 0.5828 -3.0661

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