GENERAL INFO

Title: 000297072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O
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: -898.605021957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1818 1.2032 -0.2770 2.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1407 -121.8376 -123.1285 15.0397 2.8067 -0.2049

JOB |

Energies

Energy Value Units
SCF Done: -898.605009115 Eh
Zero-point correction 0.348107 Eh
Thermal correction to Energy 0.367674 Eh
Thermal correction to Enthalpy 0.368618 Eh
Thermal correction to Gibbs Free Energy 0.299928 Eh
Sum of electronic and zero-point Energies -898.256903 Eh
Sum of electronic and thermal Energies -898.237335 Eh
Sum of electronic and thermal Enthalpies -898.236391 Eh
Sum of electronic and thermal Free Energies -898.305081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1991 1.1555 0.3370 2.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2505 -122.5370 -123.2243 -14.9520 2.4716 0.4842

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