GENERAL INFO

Title: 000251057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O3
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: -776.090360249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4691 0.1906 -1.9596 2.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2713 -107.7639 -115.5241 1.0474 -17.8680 -1.1145

JOB |

Energies

Energy Value Units
SCF Done: -776.090288417 Eh
Zero-point correction 0.419943 Eh
Thermal correction to Energy 0.442385 Eh
Thermal correction to Enthalpy 0.443329 Eh
Thermal correction to Gibbs Free Energy 0.365130 Eh
Sum of electronic and zero-point Energies -775.670345 Eh
Sum of electronic and thermal Energies -775.647903 Eh
Sum of electronic and thermal Enthalpies -775.646959 Eh
Sum of electronic and thermal Free Energies -775.725158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2622 0.9027 -1.7926 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3425 -109.6612 -109.3957 -10.0309 17.3670 2.0033

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