GENERAL INFO

Title: 000207641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -860.612114065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4192 1.1639 -1.1865 2.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4255 -110.7659 -120.6545 -11.5009 -1.5923 4.8184

JOB |

Energies

Energy Value Units
SCF Done: -860.612131310 Eh
Zero-point correction 0.340785 Eh
Thermal correction to Energy 0.360668 Eh
Thermal correction to Enthalpy 0.361613 Eh
Thermal correction to Gibbs Free Energy 0.290515 Eh
Sum of electronic and zero-point Energies -860.271347 Eh
Sum of electronic and thermal Energies -860.251463 Eh
Sum of electronic and thermal Enthalpies -860.250519 Eh
Sum of electronic and thermal Free Energies -860.321617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0719 -1.7404 1.1379 2.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7353 -116.9152 -120.8605 11.3546 2.5937 4.0854

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