GENERAL INFO

Title: 000263823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O2
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: -972.619265026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8422 -4.0319 0.5112 4.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9905 -139.4731 -129.4722 21.6836 -4.2448 3.1575

JOB |

Energies

Energy Value Units
SCF Done: -972.619252943 Eh
Zero-point correction 0.328734 Eh
Thermal correction to Energy 0.350133 Eh
Thermal correction to Enthalpy 0.351077 Eh
Thermal correction to Gibbs Free Energy 0.273595 Eh
Sum of electronic and zero-point Energies -972.290519 Eh
Sum of electronic and thermal Energies -972.269120 Eh
Sum of electronic and thermal Enthalpies -972.268176 Eh
Sum of electronic and thermal Free Energies -972.345657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6300 4.1999 0.2021 4.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2434 -136.6144 -129.4509 24.7008 1.4617 -3.5843

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