GENERAL INFO

Title: 000205794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3
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: -821.171058972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2170 -0.6219 1.9243 5.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8649 -101.8297 -113.7177 -11.2522 10.4478 6.9375

JOB |

Energies

Energy Value Units
SCF Done: -821.171038424 Eh
Zero-point correction 0.302054 Eh
Thermal correction to Energy 0.318977 Eh
Thermal correction to Enthalpy 0.319922 Eh
Thermal correction to Gibbs Free Energy 0.255358 Eh
Sum of electronic and zero-point Energies -820.868985 Eh
Sum of electronic and thermal Energies -820.852061 Eh
Sum of electronic and thermal Enthalpies -820.851117 Eh
Sum of electronic and thermal Free Energies -820.915681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2031 0.9505 -1.8249 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1190 -103.5557 -113.2357 14.1128 -9.2898 7.5462

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