GENERAL INFO

Title: 000035816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -783.484564238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5463 -3.3375 0.8520 13.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8903 -82.9746 -106.8232 -15.1409 6.9060 -4.9315

JOB |

Energies

Energy Value Units
SCF Done: -783.484577062 Eh
Zero-point correction 0.309533 Eh
Thermal correction to Energy 0.326046 Eh
Thermal correction to Enthalpy 0.326990 Eh
Thermal correction to Gibbs Free Energy 0.261490 Eh
Sum of electronic and zero-point Energies -783.175044 Eh
Sum of electronic and thermal Energies -783.158531 Eh
Sum of electronic and thermal Enthalpies -783.157587 Eh
Sum of electronic and thermal Free Energies -783.223087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6554 -3.0172 0.6515 13.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1080 -83.1017 -107.3932 -14.1793 6.2247 -2.8714

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