GENERAL INFO

Title: 000050449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32884
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: -750.298518465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8733 0.0100 -0.4394 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0153 -95.9005 -100.4551 2.2241 -0.6358 4.3004

JOB |

Energies

Energy Value Units
SCF Done: -750.298488266 Eh
Zero-point correction 0.323313 Eh
Thermal correction to Energy 0.342291 Eh
Thermal correction to Enthalpy 0.343235 Eh
Thermal correction to Gibbs Free Energy 0.271457 Eh
Sum of electronic and zero-point Energies -749.975175 Eh
Sum of electronic and thermal Energies -749.956198 Eh
Sum of electronic and thermal Enthalpies -749.955253 Eh
Sum of electronic and thermal Free Energies -750.027032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8920 0.0728 -0.3395 1.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4631 -96.0174 -100.4375 2.7639 -0.1372 4.1361

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