GENERAL INFO

Title: 000289931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O2
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: -1010.67726002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2100 -3.8676 -2.3041 4.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6354 -135.8968 -132.0769 9.9421 2.0466 -1.5944

JOB |

Energies

Energy Value Units
SCF Done: -1010.67721722 Eh
Zero-point correction 0.339036 Eh
Thermal correction to Energy 0.358417 Eh
Thermal correction to Enthalpy 0.359361 Eh
Thermal correction to Gibbs Free Energy 0.288802 Eh
Sum of electronic and zero-point Energies -1010.338182 Eh
Sum of electronic and thermal Energies -1010.318800 Eh
Sum of electronic and thermal Enthalpies -1010.317856 Eh
Sum of electronic and thermal Free Energies -1010.388416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4972 -3.2190 -3.0218 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1761 -135.7774 -133.2448 8.9997 3.9318 -2.6844

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