GENERAL INFO

Title: 000261309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O
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: -897.487314811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 -1.7314 -0.0003 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0293 -119.5268 -131.1487 -12.9597 -6.2018 9.2289

JOB |

Energies

Energy Value Units
SCF Done: -897.487331401 Eh
Zero-point correction 0.327926 Eh
Thermal correction to Energy 0.346181 Eh
Thermal correction to Enthalpy 0.347125 Eh
Thermal correction to Gibbs Free Energy 0.280401 Eh
Sum of electronic and zero-point Energies -897.159405 Eh
Sum of electronic and thermal Energies -897.141151 Eh
Sum of electronic and thermal Enthalpies -897.140206 Eh
Sum of electronic and thermal Free Energies -897.206931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 -1.7904 -0.2619 2.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6085 -122.6744 -129.6503 -12.8326 -7.7002 9.4946

Report data Creative Commons License
This HTML file Creative Commons License