GENERAL INFO

Title: 000047488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -712.935458449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1713 -0.4525 0.8644 0.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1352 -102.8962 -99.7807 -2.6077 -3.3622 -3.9607

JOB |

Energies

Energy Value Units
SCF Done: -712.935424264 Eh
Zero-point correction 0.311525 Eh
Thermal correction to Energy 0.327707 Eh
Thermal correction to Enthalpy 0.328651 Eh
Thermal correction to Gibbs Free Energy 0.265976 Eh
Sum of electronic and zero-point Energies -712.623899 Eh
Sum of electronic and thermal Energies -712.607718 Eh
Sum of electronic and thermal Enthalpies -712.606773 Eh
Sum of electronic and thermal Free Energies -712.669448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -0.5059 0.8503 0.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3742 -101.5923 -99.9292 0.2603 -4.6955 -2.0090

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