GENERAL INFO

Title: 000149601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -822.795668721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 3.0751 0.2624 3.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7140 -83.2462 -122.8767 4.3014 1.5716 2.0661

JOB |

Energies

Energy Value Units
SCF Done: -822.795671840 Eh
Zero-point correction 0.336310 Eh
Thermal correction to Energy 0.355136 Eh
Thermal correction to Enthalpy 0.356080 Eh
Thermal correction to Gibbs Free Energy 0.290439 Eh
Sum of electronic and zero-point Energies -822.459362 Eh
Sum of electronic and thermal Energies -822.440536 Eh
Sum of electronic and thermal Enthalpies -822.439591 Eh
Sum of electronic and thermal Free Energies -822.505233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 2.7101 0.2278 2.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7430 -83.5322 -122.9872 4.9879 0.5946 0.4074

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