GENERAL INFO

Title: 000207354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123620
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: -971.456479581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1010 -2.3737 2.6862 7.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0262 -138.9347 -123.2901 19.4572 5.2899 0.5173

JOB |

Energies

Energy Value Units
SCF Done: -971.456433945 Eh
Zero-point correction 0.309299 Eh
Thermal correction to Energy 0.327873 Eh
Thermal correction to Enthalpy 0.328817 Eh
Thermal correction to Gibbs Free Energy 0.261184 Eh
Sum of electronic and zero-point Energies -971.147135 Eh
Sum of electronic and thermal Energies -971.128561 Eh
Sum of electronic and thermal Enthalpies -971.127617 Eh
Sum of electronic and thermal Free Energies -971.195250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5704 1.1996 -2.3361 7.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3039 -130.8072 -122.9740 -19.6146 -7.6618 0.0139

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