GENERAL INFO

Title: 000028106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.838387277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2703 -0.0331 -1.6192 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3962 -72.1301 -91.1379 0.0733 1.4653 -0.3673

JOB |

Energies

Energy Value Units
SCF Done: -634.838387168 Eh
Zero-point correction 0.270829 Eh
Thermal correction to Energy 0.283764 Eh
Thermal correction to Enthalpy 0.284708 Eh
Thermal correction to Gibbs Free Energy 0.231507 Eh
Sum of electronic and zero-point Energies -634.567558 Eh
Sum of electronic and thermal Energies -634.554623 Eh
Sum of electronic and thermal Enthalpies -634.553679 Eh
Sum of electronic and thermal Free Energies -634.606880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1626 -0.0019 1.4154 1.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4190 -72.1232 -91.3055 -0.0034 -1.1512 0.0023

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