GENERAL INFO

Title: 000108279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -676.067526435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8132 -0.0061 -0.2296 0.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2396 -100.6808 -99.8223 -1.2627 2.1917 3.7962

JOB |

Energies

Energy Value Units
SCF Done: -676.067586308 Eh
Zero-point correction 0.331399 Eh
Thermal correction to Energy 0.345962 Eh
Thermal correction to Enthalpy 0.346906 Eh
Thermal correction to Gibbs Free Energy 0.289909 Eh
Sum of electronic and zero-point Energies -675.736187 Eh
Sum of electronic and thermal Energies -675.721625 Eh
Sum of electronic and thermal Enthalpies -675.720680 Eh
Sum of electronic and thermal Free Energies -675.777677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8108 0.0711 -0.2283 0.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3467 -98.4779 -102.0942 -0.5107 -2.4710 -3.3945

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