GENERAL INFO

Title: 000205915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O3
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: -1084.57717366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 2.1067 -0.6862 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6511 -184.4286 -128.4816 7.7933 -7.4030 8.6119

JOB |

Energies

Energy Value Units
SCF Done: -1084.57716868 Eh
Zero-point correction 0.319774 Eh
Thermal correction to Energy 0.339481 Eh
Thermal correction to Enthalpy 0.340425 Eh
Thermal correction to Gibbs Free Energy 0.271544 Eh
Sum of electronic and zero-point Energies -1084.257395 Eh
Sum of electronic and thermal Energies -1084.237688 Eh
Sum of electronic and thermal Enthalpies -1084.236744 Eh
Sum of electronic and thermal Free Energies -1084.305625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 -1.9509 0.6483 2.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1313 -184.9958 -128.5214 6.3916 5.2605 9.3299

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