GENERAL INFO

Title: 000297953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188787
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: -937.967736324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 0.3078 1.6716 1.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0772 -124.4828 -135.5815 4.1144 -19.1163 -6.5651

JOB |

Energies

Energy Value Units
SCF Done: -937.967756274 Eh
Zero-point correction 0.380468 Eh
Thermal correction to Energy 0.400407 Eh
Thermal correction to Enthalpy 0.401352 Eh
Thermal correction to Gibbs Free Energy 0.330798 Eh
Sum of electronic and zero-point Energies -937.587288 Eh
Sum of electronic and thermal Energies -937.567349 Eh
Sum of electronic and thermal Enthalpies -937.566405 Eh
Sum of electronic and thermal Free Energies -937.636958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2131 0.0189 -1.6902 1.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9244 -122.8222 -135.2304 -6.7148 -19.8897 4.5510

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