GENERAL INFO

Title: 000122534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1
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: -714.158837862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1291 -1.0406 -0.3715 1.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3237 -103.9092 -104.6445 -1.1855 3.5464 0.8993

JOB |

Energies

Energy Value Units
SCF Done: -714.158828631 Eh
Zero-point correction 0.333499 Eh
Thermal correction to Energy 0.350984 Eh
Thermal correction to Enthalpy 0.351928 Eh
Thermal correction to Gibbs Free Energy 0.286473 Eh
Sum of electronic and zero-point Energies -713.825329 Eh
Sum of electronic and thermal Energies -713.807844 Eh
Sum of electronic and thermal Enthalpies -713.806900 Eh
Sum of electronic and thermal Free Energies -713.872356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1747 -1.0064 0.3199 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6705 -104.1627 -104.6330 0.6736 3.6425 -0.9615

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