GENERAL INFO

Title: 000150799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 3
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: -970.409843007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5202 4.3935 -0.0182 4.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1997 -141.9986 -122.2296 -7.0310 0.8590 -1.1596

JOB |

Energies

Energy Value Units
SCF Done: -970.409922424 Eh
Zero-point correction 0.302394 Eh
Thermal correction to Energy 0.320206 Eh
Thermal correction to Enthalpy 0.321150 Eh
Thermal correction to Gibbs Free Energy 0.255250 Eh
Sum of electronic and zero-point Energies -970.107529 Eh
Sum of electronic and thermal Energies -970.089716 Eh
Sum of electronic and thermal Enthalpies -970.088772 Eh
Sum of electronic and thermal Free Energies -970.154672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7228 -4.3124 0.6698 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4886 -142.5457 -122.3293 5.2617 -2.2689 2.0210

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