GENERAL INFO

Title: 000052575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.239684292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3381 -0.0020 -0.9160 0.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3436 -66.6215 -77.3686 -0.0038 -1.6978 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -482.239684434 Eh
Zero-point correction 0.231911 Eh
Thermal correction to Energy 0.243093 Eh
Thermal correction to Enthalpy 0.244037 Eh
Thermal correction to Gibbs Free Energy 0.195351 Eh
Sum of electronic and zero-point Energies -482.007773 Eh
Sum of electronic and thermal Energies -481.996592 Eh
Sum of electronic and thermal Enthalpies -481.995647 Eh
Sum of electronic and thermal Free Energies -482.044333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 0.0000 0.9140 0.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4464 -66.6214 -77.4244 -0.0002 -1.4710 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License