GENERAL INFO

Title: 000289935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1014.26251789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8953 -4.4327 -0.8987 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2378 -142.4755 -135.0330 -4.4726 -2.8183 3.8947

JOB |

Energies

Energy Value Units
SCF Done: -1014.26247416 Eh
Zero-point correction 0.406025 Eh
Thermal correction to Energy 0.426206 Eh
Thermal correction to Enthalpy 0.427150 Eh
Thermal correction to Gibbs Free Energy 0.357367 Eh
Sum of electronic and zero-point Energies -1013.856449 Eh
Sum of electronic and thermal Energies -1013.836268 Eh
Sum of electronic and thermal Enthalpies -1013.835324 Eh
Sum of electronic and thermal Free Energies -1013.905107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9445 -3.8546 -2.3260 4.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6907 -136.0211 -142.1807 5.3180 1.3891 -4.2426

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