GENERAL INFO

Title: 000090704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.306527863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8994 3.3968 -0.0203 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3251 -105.4640 -106.5883 0.9547 -2.2530 0.1768

JOB |

Energies

Energy Value Units
SCF Done: -750.306531519 Eh
Zero-point correction 0.322680 Eh
Thermal correction to Energy 0.340802 Eh
Thermal correction to Enthalpy 0.341746 Eh
Thermal correction to Gibbs Free Energy 0.275586 Eh
Sum of electronic and zero-point Energies -749.983852 Eh
Sum of electronic and thermal Energies -749.965729 Eh
Sum of electronic and thermal Enthalpies -749.964785 Eh
Sum of electronic and thermal Free Energies -750.030945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9058 -3.3896 -0.0202 5.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7147 -105.9595 -106.6172 -0.8584 1.8426 0.2946

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