GENERAL INFO

Title: 000055445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37097
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: -675.138781794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7758 -0.4754 -0.2224 0.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8554 -97.4173 -98.4597 -6.4161 -2.6036 0.4448

JOB |

Energies

Energy Value Units
SCF Done: -675.138844347 Eh
Zero-point correction 0.321505 Eh
Thermal correction to Energy 0.337466 Eh
Thermal correction to Enthalpy 0.338410 Eh
Thermal correction to Gibbs Free Energy 0.277378 Eh
Sum of electronic and zero-point Energies -674.817340 Eh
Sum of electronic and thermal Energies -674.801378 Eh
Sum of electronic and thermal Enthalpies -674.800434 Eh
Sum of electronic and thermal Free Energies -674.861467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 -0.5339 -0.1860 0.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4524 -96.6227 -98.4649 -7.3979 -2.2115 0.5589

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