GENERAL INFO

Title: 000023631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -673.680323394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 -0.2313 0.5611 1.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9688 -97.0218 -98.2623 3.2217 2.9343 1.3636

JOB |

Energies

Energy Value Units
SCF Done: -673.680260837 Eh
Zero-point correction 0.283883 Eh
Thermal correction to Energy 0.298406 Eh
Thermal correction to Enthalpy 0.299351 Eh
Thermal correction to Gibbs Free Energy 0.239198 Eh
Sum of electronic and zero-point Energies -673.396378 Eh
Sum of electronic and thermal Energies -673.381854 Eh
Sum of electronic and thermal Enthalpies -673.380910 Eh
Sum of electronic and thermal Free Energies -673.441063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7937 0.1205 0.6275 1.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8612 -96.7213 -98.6757 3.7803 -2.1882 -0.9776

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