GENERAL INFO

Title: 000085682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.048863193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9588 0.0000 -1.1074 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2608 -65.2063 -72.7834 -0.0003 5.4164 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -481.048832002 Eh
Zero-point correction 0.213056 Eh
Thermal correction to Energy 0.222589 Eh
Thermal correction to Enthalpy 0.223533 Eh
Thermal correction to Gibbs Free Energy 0.178803 Eh
Sum of electronic and zero-point Energies -480.835776 Eh
Sum of electronic and thermal Energies -480.826243 Eh
Sum of electronic and thermal Enthalpies -480.825299 Eh
Sum of electronic and thermal Free Energies -480.870029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9871 0.0000 -1.0823 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1883 -65.2064 -73.0702 0.0001 5.1255 0.0000

Report data Creative Commons License
This HTML file Creative Commons License