GENERAL INFO

Title: 000287737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O
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: -937.907868526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 -1.1446 -0.1144 1.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7911 -131.0729 -126.0830 5.3438 -1.9554 6.8301

JOB |

Energies

Energy Value Units
SCF Done: -937.907884716 Eh
Zero-point correction 0.380330 Eh
Thermal correction to Energy 0.400004 Eh
Thermal correction to Enthalpy 0.400949 Eh
Thermal correction to Gibbs Free Energy 0.329990 Eh
Sum of electronic and zero-point Energies -937.527555 Eh
Sum of electronic and thermal Energies -937.507880 Eh
Sum of electronic and thermal Enthalpies -937.506936 Eh
Sum of electronic and thermal Free Energies -937.577895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8821 0.9097 0.7220 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1798 -121.7713 -135.4798 2.2453 4.4268 -2.9059

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