GENERAL INFO

Title: 000017894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3
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: -783.115257930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9333 2.9915 0.9944 3.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8142 -99.3740 -116.8125 -4.1890 -4.1741 3.3446

JOB |

Energies

Energy Value Units
SCF Done: -783.115264953 Eh
Zero-point correction 0.294638 Eh
Thermal correction to Energy 0.311190 Eh
Thermal correction to Enthalpy 0.312135 Eh
Thermal correction to Gibbs Free Energy 0.250673 Eh
Sum of electronic and zero-point Energies -782.820627 Eh
Sum of electronic and thermal Energies -782.804075 Eh
Sum of electronic and thermal Enthalpies -782.803130 Eh
Sum of electronic and thermal Free Energies -782.864592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -3.0093 -0.8738 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3811 -99.4680 -117.0253 3.7381 3.9193 2.6009

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