GENERAL INFO

Title: 000055224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -843.404329964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 -2.0527 0.1000 2.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5486 -112.2437 -115.3591 9.5966 -11.9405 -7.9805

JOB |

Energies

Energy Value Units
SCF Done: -843.404297411 Eh
Zero-point correction 0.329792 Eh
Thermal correction to Energy 0.349356 Eh
Thermal correction to Enthalpy 0.350300 Eh
Thermal correction to Gibbs Free Energy 0.280153 Eh
Sum of electronic and zero-point Energies -843.074505 Eh
Sum of electronic and thermal Energies -843.054941 Eh
Sum of electronic and thermal Enthalpies -843.053997 Eh
Sum of electronic and thermal Free Energies -843.124145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 1.7085 -1.1406 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3759 -105.4961 -122.1145 15.3398 3.7260 1.4077

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