GENERAL INFO

Title: 000229385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.557170349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 0.3399 1.5597 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2092 -94.2844 -98.8047 -4.1617 -5.3319 -1.6924

JOB |

Energies

Energy Value Units
SCF Done: -660.557165833 Eh
Zero-point correction 0.366764 Eh
Thermal correction to Energy 0.385811 Eh
Thermal correction to Enthalpy 0.386755 Eh
Thermal correction to Gibbs Free Energy 0.316344 Eh
Sum of electronic and zero-point Energies -660.190401 Eh
Sum of electronic and thermal Energies -660.171355 Eh
Sum of electronic and thermal Enthalpies -660.170411 Eh
Sum of electronic and thermal Free Energies -660.240822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4360 -0.9073 -1.3197 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1578 -95.0160 -98.2581 -1.1134 -6.7675 -2.4184

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