GENERAL INFO

Title: 000151221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94528
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: -714.146248037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4286 -0.0515 -0.8153 0.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5368 -104.2660 -103.3940 -1.0937 3.7601 -1.8450

JOB |

Energies

Energy Value Units
SCF Done: -714.146209655 Eh
Zero-point correction 0.332998 Eh
Thermal correction to Energy 0.350504 Eh
Thermal correction to Enthalpy 0.351448 Eh
Thermal correction to Gibbs Free Energy 0.284901 Eh
Sum of electronic and zero-point Energies -713.813211 Eh
Sum of electronic and thermal Energies -713.795706 Eh
Sum of electronic and thermal Enthalpies -713.794762 Eh
Sum of electronic and thermal Free Energies -713.861309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 -0.0152 -0.7662 0.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0577 -104.0867 -104.1997 -1.3766 3.5647 -2.0021

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