GENERAL INFO

Title: 000110891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -936.987552189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8261 3.6504 5.4104 7.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3676 -120.8458 -131.4770 -14.1823 -7.0978 -6.3397

JOB |

Energies

Energy Value Units
SCF Done: -936.987515848 Eh
Zero-point correction 0.367697 Eh
Thermal correction to Energy 0.388669 Eh
Thermal correction to Enthalpy 0.389613 Eh
Thermal correction to Gibbs Free Energy 0.315858 Eh
Sum of electronic and zero-point Energies -936.619819 Eh
Sum of electronic and thermal Energies -936.598847 Eh
Sum of electronic and thermal Enthalpies -936.597903 Eh
Sum of electronic and thermal Free Energies -936.671658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7601 3.9513 5.2305 7.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1967 -122.6501 -131.7363 -13.6311 -5.9231 -6.9533

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