GENERAL INFO

Title: 000046957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30751
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: -805.944135458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6852 1.9745 -0.3089 9.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.6152 -94.9691 -102.5282 3.9696 -2.6351 -3.7225

JOB |

Energies

Energy Value Units
SCF Done: -805.944151406 Eh
Zero-point correction 0.352564 Eh
Thermal correction to Energy 0.373067 Eh
Thermal correction to Enthalpy 0.374011 Eh
Thermal correction to Gibbs Free Energy 0.302804 Eh
Sum of electronic and zero-point Energies -805.591588 Eh
Sum of electronic and thermal Energies -805.571085 Eh
Sum of electronic and thermal Enthalpies -805.570140 Eh
Sum of electronic and thermal Free Energies -805.641348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6367 -2.0090 0.2690 9.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6603 -92.5746 -104.0512 7.3756 -0.4172 0.2056

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