GENERAL INFO

Title: 000028725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2
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: -768.255630444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8603 -0.8938 -0.6071 2.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0421 -97.3339 -116.9390 5.3314 4.7173 3.9019

JOB |

Energies

Energy Value Units
SCF Done: -768.255626108 Eh
Zero-point correction 0.329536 Eh
Thermal correction to Energy 0.346552 Eh
Thermal correction to Enthalpy 0.347497 Eh
Thermal correction to Gibbs Free Energy 0.284214 Eh
Sum of electronic and zero-point Energies -767.926090 Eh
Sum of electronic and thermal Energies -767.909074 Eh
Sum of electronic and thermal Enthalpies -767.908129 Eh
Sum of electronic and thermal Free Energies -767.971412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8243 0.9499 0.6307 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5842 -97.8563 -116.8685 -5.7383 -5.0137 4.0438

Report data Creative Commons License
This HTML file Creative Commons License