GENERAL INFO

Title: 000222401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO
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: -677.566539128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6910 -2.3316 -0.0004 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9261 -103.9540 -99.1073 -8.5135 -0.0031 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -677.566583237 Eh
Zero-point correction 0.369095 Eh
Thermal correction to Energy 0.385286 Eh
Thermal correction to Enthalpy 0.386231 Eh
Thermal correction to Gibbs Free Energy 0.326112 Eh
Sum of electronic and zero-point Energies -677.197489 Eh
Sum of electronic and thermal Energies -677.181297 Eh
Sum of electronic and thermal Enthalpies -677.180353 Eh
Sum of electronic and thermal Free Energies -677.240471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6483 -2.3980 -0.0001 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7289 -104.3587 -99.1069 -8.5464 0.0001 -0.0003

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