GENERAL INFO

Title: 000111240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88584
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: -482.237101194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 1.3966 -0.0016 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1650 -68.4078 -77.0647 -1.9828 0.0008 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -482.237103659 Eh
Zero-point correction 0.229254 Eh
Thermal correction to Energy 0.240801 Eh
Thermal correction to Enthalpy 0.241746 Eh
Thermal correction to Gibbs Free Energy 0.192388 Eh
Sum of electronic and zero-point Energies -482.007849 Eh
Sum of electronic and thermal Energies -481.996302 Eh
Sum of electronic and thermal Enthalpies -481.995358 Eh
Sum of electronic and thermal Free Energies -482.044716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -1.3968 0.0012 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1048 -68.5433 -77.0645 -1.6473 0.0047 0.0005

Report data Creative Commons License
This HTML file Creative Commons License