GENERAL INFO

Title: 000218495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129481
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: -935.539204408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 -0.8163 -1.5134 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1106 -118.6865 -125.7486 13.3591 -3.0082 1.0803

JOB |

Energies

Energy Value Units
SCF Done: -935.539209937 Eh
Zero-point correction 0.333570 Eh
Thermal correction to Energy 0.352620 Eh
Thermal correction to Enthalpy 0.353564 Eh
Thermal correction to Gibbs Free Energy 0.285800 Eh
Sum of electronic and zero-point Energies -935.205640 Eh
Sum of electronic and thermal Energies -935.186590 Eh
Sum of electronic and thermal Enthalpies -935.185646 Eh
Sum of electronic and thermal Free Energies -935.253410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4979 0.7659 1.5319 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8192 -118.4909 -125.6862 -12.7620 2.1679 1.0106

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