GENERAL INFO

Title: 000218570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N3O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -896.677395828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4069 2.9676 0.8067 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9620 -93.5752 -121.7976 14.5690 -3.6184 5.3187

JOB |

Energies

Energy Value Units
SCF Done: -896.677331741 Eh
Zero-point correction 0.319998 Eh
Thermal correction to Energy 0.336367 Eh
Thermal correction to Enthalpy 0.337311 Eh
Thermal correction to Gibbs Free Energy 0.275816 Eh
Sum of electronic and zero-point Energies -896.357333 Eh
Sum of electronic and thermal Energies -896.340965 Eh
Sum of electronic and thermal Enthalpies -896.340020 Eh
Sum of electronic and thermal Free Energies -896.401516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 2.7025 -0.6826 3.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2693 -93.4128 -122.6821 -13.8769 -5.3623 -1.3529

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