GENERAL INFO

Title: 000077096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -786.640443206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 1.0445 -2.1554 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0236 -112.8653 -121.3667 4.5895 -13.0252 5.6535

JOB |

Energies

Energy Value Units
SCF Done: -786.640445782 Eh
Zero-point correction 0.360120 Eh
Thermal correction to Energy 0.378496 Eh
Thermal correction to Enthalpy 0.379440 Eh
Thermal correction to Gibbs Free Energy 0.312259 Eh
Sum of electronic and zero-point Energies -786.280325 Eh
Sum of electronic and thermal Energies -786.261950 Eh
Sum of electronic and thermal Enthalpies -786.261006 Eh
Sum of electronic and thermal Free Energies -786.328187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2567 1.6265 1.7830 2.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5048 -117.5277 -118.1756 -7.2782 -10.3332 -7.8783

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