GENERAL INFO

Title: 000292364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O
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: -896.295568447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7045 6.0553 -1.9443 7.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5614 -117.1709 -127.6205 -0.1718 6.3915 8.9074

JOB |

Energies

Energy Value Units
SCF Done: -896.295520466 Eh
Zero-point correction 0.303911 Eh
Thermal correction to Energy 0.322604 Eh
Thermal correction to Enthalpy 0.323548 Eh
Thermal correction to Gibbs Free Energy 0.256334 Eh
Sum of electronic and zero-point Energies -895.991610 Eh
Sum of electronic and thermal Energies -895.972917 Eh
Sum of electronic and thermal Enthalpies -895.971972 Eh
Sum of electronic and thermal Free Energies -896.039187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8456 -5.9236 2.0025 7.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8520 -117.7829 -127.8726 1.0470 -6.3293 9.0643

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