GENERAL INFO

Title: 000207353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O2
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: -971.466624950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 1.3278 -1.9437 2.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8067 -134.3603 -126.5265 -21.7490 -7.7117 2.5789

JOB |

Energies

Energy Value Units
SCF Done: -971.466615247 Eh
Zero-point correction 0.309569 Eh
Thermal correction to Energy 0.328907 Eh
Thermal correction to Enthalpy 0.329851 Eh
Thermal correction to Gibbs Free Energy 0.259391 Eh
Sum of electronic and zero-point Energies -971.157046 Eh
Sum of electronic and thermal Energies -971.137708 Eh
Sum of electronic and thermal Enthalpies -971.136764 Eh
Sum of electronic and thermal Free Energies -971.207224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9857 1.3042 -1.8818 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5480 -130.2094 -126.7021 -24.4503 -7.5774 2.4035

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