GENERAL INFO

Title: 000056425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.566495269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7610 2.5964 0.2675 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3402 -110.1913 -107.6749 -5.2654 2.3263 -2.3852

JOB |

Energies

Energy Value Units
SCF Done: -805.566514858 Eh
Zero-point correction 0.339292 Eh
Thermal correction to Energy 0.358961 Eh
Thermal correction to Enthalpy 0.359905 Eh
Thermal correction to Gibbs Free Energy 0.288712 Eh
Sum of electronic and zero-point Energies -805.227222 Eh
Sum of electronic and thermal Energies -805.207554 Eh
Sum of electronic and thermal Enthalpies -805.206610 Eh
Sum of electronic and thermal Free Energies -805.277803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6311 2.6321 0.2586 2.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6127 -111.1436 -108.0569 -5.0024 1.3475 -1.9335

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