GENERAL INFO

Title: 000216758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O
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: -936.669594075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5647 1.7220 -0.9954 4.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2955 -126.8775 -121.1093 -10.9171 5.9708 3.3425

JOB |

Energies

Energy Value Units
SCF Done: -936.669553584 Eh
Zero-point correction 0.355076 Eh
Thermal correction to Energy 0.373563 Eh
Thermal correction to Enthalpy 0.374507 Eh
Thermal correction to Gibbs Free Energy 0.307125 Eh
Sum of electronic and zero-point Energies -936.314478 Eh
Sum of electronic and thermal Energies -936.295991 Eh
Sum of electronic and thermal Enthalpies -936.295046 Eh
Sum of electronic and thermal Free Energies -936.362429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6976 -1.3733 0.9163 4.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8941 -125.4009 -121.0354 8.1668 -5.3759 2.8842

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