GENERAL INFO

Title: 000202814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -714.167672698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1146 -0.7797 0.0076 0.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2103 -105.0820 -107.9912 -1.1685 -2.5954 -1.7522

JOB |

Energies

Energy Value Units
SCF Done: -714.167602817 Eh
Zero-point correction 0.332532 Eh
Thermal correction to Energy 0.349619 Eh
Thermal correction to Enthalpy 0.350563 Eh
Thermal correction to Gibbs Free Energy 0.284390 Eh
Sum of electronic and zero-point Energies -713.835071 Eh
Sum of electronic and thermal Energies -713.817984 Eh
Sum of electronic and thermal Enthalpies -713.817040 Eh
Sum of electronic and thermal Free Energies -713.883213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 0.7550 0.1946 0.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1842 -106.1415 -107.0480 -1.7953 2.1435 2.2350

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