GENERAL INFO

Title: 000218505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O
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: -935.528484769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 1.1077 1.1105 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9707 -118.4725 -124.1045 5.5889 1.1373 6.2856

JOB |

Energies

Energy Value Units
SCF Done: -935.528497537 Eh
Zero-point correction 0.333523 Eh
Thermal correction to Energy 0.352821 Eh
Thermal correction to Enthalpy 0.353765 Eh
Thermal correction to Gibbs Free Energy 0.285124 Eh
Sum of electronic and zero-point Energies -935.194975 Eh
Sum of electronic and thermal Energies -935.175677 Eh
Sum of electronic and thermal Enthalpies -935.174733 Eh
Sum of electronic and thermal Free Energies -935.243373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 1.2102 0.9962 1.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8377 -117.5088 -125.3181 5.9767 0.9248 5.4610

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