GENERAL INFO

Title: 000199325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -862.761507086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 0.3278 0.0452 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2321 -124.3684 -119.2445 -5.1476 1.9026 -0.9476

JOB |

Energies

Energy Value Units
SCF Done: -862.761472918 Eh
Zero-point correction 0.373801 Eh
Thermal correction to Energy 0.392961 Eh
Thermal correction to Enthalpy 0.393905 Eh
Thermal correction to Gibbs Free Energy 0.323422 Eh
Sum of electronic and zero-point Energies -862.387672 Eh
Sum of electronic and thermal Energies -862.368512 Eh
Sum of electronic and thermal Enthalpies -862.367568 Eh
Sum of electronic and thermal Free Energies -862.438051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0028 -0.1950 -0.3007 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1469 -120.6129 -123.1143 5.0117 3.0563 -2.5046

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