GENERAL INFO

Title: 000065608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38417
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: -714.150404370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 0.3719 -0.8316 0.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5308 -103.2794 -107.8193 2.8805 3.4221 -0.3778

JOB |

Energies

Energy Value Units
SCF Done: -714.150302219 Eh
Zero-point correction 0.333616 Eh
Thermal correction to Energy 0.351026 Eh
Thermal correction to Enthalpy 0.351971 Eh
Thermal correction to Gibbs Free Energy 0.283821 Eh
Sum of electronic and zero-point Energies -713.816686 Eh
Sum of electronic and thermal Energies -713.799276 Eh
Sum of electronic and thermal Enthalpies -713.798332 Eh
Sum of electronic and thermal Free Energies -713.866481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0480 0.4357 -0.8007 0.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4097 -103.3334 -107.9581 2.6104 3.5981 -0.0081

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