GENERAL INFO

Title: 000240913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148304
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: -896.243240423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4304 -0.2665 1.9391 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4045 -147.5523 -122.9664 -5.4453 0.1224 -24.5495

JOB |

Energies

Energy Value Units
SCF Done: -896.243331963 Eh
Zero-point correction 0.300915 Eh
Thermal correction to Energy 0.320955 Eh
Thermal correction to Enthalpy 0.321899 Eh
Thermal correction to Gibbs Free Energy 0.249606 Eh
Sum of electronic and zero-point Energies -895.942417 Eh
Sum of electronic and thermal Energies -895.922377 Eh
Sum of electronic and thermal Enthalpies -895.921433 Eh
Sum of electronic and thermal Free Energies -895.993726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9247 -1.7466 -2.4541 5.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2204 -138.5028 -124.8709 9.0232 8.7972 -23.0948

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