GENERAL INFO

Title: 000093590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 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: -678.768079479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7184 -0.0852 -2.9870 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2527 -102.5190 -103.4460 -1.3572 2.2288 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -678.768048032 Eh
Zero-point correction 0.386439 Eh
Thermal correction to Energy 0.405669 Eh
Thermal correction to Enthalpy 0.406614 Eh
Thermal correction to Gibbs Free Energy 0.337898 Eh
Sum of electronic and zero-point Energies -678.381609 Eh
Sum of electronic and thermal Energies -678.362379 Eh
Sum of electronic and thermal Enthalpies -678.361434 Eh
Sum of electronic and thermal Free Energies -678.430150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7327 0.0583 2.9795 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5094 -102.3813 -103.5396 1.7989 -2.0690 -0.8386

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