GENERAL INFO

Title: 000166446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103611
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: -750.316998533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8486 -4.5927 0.6527 4.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3163 -112.9916 -102.8869 3.0760 -1.1504 1.0826

JOB |

Energies

Energy Value Units
SCF Done: -750.316957015 Eh
Zero-point correction 0.321713 Eh
Thermal correction to Energy 0.340448 Eh
Thermal correction to Enthalpy 0.341392 Eh
Thermal correction to Gibbs Free Energy 0.275354 Eh
Sum of electronic and zero-point Energies -749.995244 Eh
Sum of electronic and thermal Energies -749.976509 Eh
Sum of electronic and thermal Enthalpies -749.975565 Eh
Sum of electronic and thermal Free Energies -750.041603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5946 -4.2154 0.6621 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7961 -111.8430 -102.7583 4.6672 -1.1485 0.5742

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