GENERAL INFO

Title: 000205970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3
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: -822.333728292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7985 5.0769 -1.5511 6.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1175 -126.3410 -117.2418 -18.2241 -6.1803 -6.3084

JOB |

Energies

Energy Value Units
SCF Done: -822.333744159 Eh
Zero-point correction 0.324656 Eh
Thermal correction to Energy 0.341536 Eh
Thermal correction to Enthalpy 0.342480 Eh
Thermal correction to Gibbs Free Energy 0.280635 Eh
Sum of electronic and zero-point Energies -822.009088 Eh
Sum of electronic and thermal Energies -821.992208 Eh
Sum of electronic and thermal Enthalpies -821.991264 Eh
Sum of electronic and thermal Free Energies -822.053110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6112 5.2024 -1.4598 6.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3601 -128.3653 -117.5103 -17.2478 -6.3057 -6.5663

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