GENERAL INFO

Title: 000289251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.736473166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8897 0.9814 -0.1181 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6431 -103.3005 -101.7001 2.6331 -1.0877 -1.2856

JOB |

Energies

Energy Value Units
SCF Done: -678.736491255 Eh
Zero-point correction 0.382957 Eh
Thermal correction to Energy 0.402657 Eh
Thermal correction to Enthalpy 0.403601 Eh
Thermal correction to Gibbs Free Energy 0.334455 Eh
Sum of electronic and zero-point Energies -678.353535 Eh
Sum of electronic and thermal Energies -678.333835 Eh
Sum of electronic and thermal Enthalpies -678.332891 Eh
Sum of electronic and thermal Free Energies -678.402036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9169 0.5970 -0.7219 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5729 -103.9799 -101.2119 0.8823 -2.3701 0.7337

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