GENERAL INFO

Title: 000045988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.951434637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9415 7.0783 1.1480 7.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3221 -58.2261 -105.2837 4.5707 -4.0493 -9.9603

JOB |

Energies

Energy Value Units
SCF Done: -805.951433338 Eh
Zero-point correction 0.352069 Eh
Thermal correction to Energy 0.372679 Eh
Thermal correction to Enthalpy 0.373623 Eh
Thermal correction to Gibbs Free Energy 0.300631 Eh
Sum of electronic and zero-point Energies -805.599364 Eh
Sum of electronic and thermal Energies -805.578755 Eh
Sum of electronic and thermal Enthalpies -805.577810 Eh
Sum of electronic and thermal Free Energies -805.650802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5151 6.7628 -1.8653 7.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2202 -59.6411 -106.1572 -6.6405 -4.5275 6.1186

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