GENERAL INFO

Title: 000167651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.247777735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6584 0.6778 -0.1053 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2623 -74.5727 -69.1338 0.3595 1.9024 2.7409

JOB |

Energies

Energy Value Units
SCF Done: -482.247745513 Eh
Zero-point correction 0.233994 Eh
Thermal correction to Energy 0.245054 Eh
Thermal correction to Enthalpy 0.245998 Eh
Thermal correction to Gibbs Free Energy 0.196705 Eh
Sum of electronic and zero-point Energies -482.013751 Eh
Sum of electronic and thermal Energies -482.002692 Eh
Sum of electronic and thermal Enthalpies -482.001747 Eh
Sum of electronic and thermal Free Energies -482.051040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -0.3038 -0.5496 1.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7695 -68.5161 -75.1411 1.8502 -0.5654 -2.0550

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