GENERAL INFO

Title: 000083387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.130372331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9277 1.3292 -1.4918 2.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1945 -90.0914 -103.6197 -3.6521 0.8543 -4.2460

JOB |

Energies

Energy Value Units
SCF Done: -675.130385476 Eh
Zero-point correction 0.323027 Eh
Thermal correction to Energy 0.338697 Eh
Thermal correction to Enthalpy 0.339642 Eh
Thermal correction to Gibbs Free Energy 0.279368 Eh
Sum of electronic and zero-point Energies -674.807359 Eh
Sum of electronic and thermal Energies -674.791688 Eh
Sum of electronic and thermal Enthalpies -674.790744 Eh
Sum of electronic and thermal Free Energies -674.851018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0273 1.0318 1.5914 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5384 -93.5165 -100.2272 2.9117 2.8606 7.0629

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