GENERAL INFO

Title: 000021661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -536.335201072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6741 2.3124 -1.9592 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6926 -77.2257 -75.9557 -2.8004 5.6745 4.1646

JOB |

Energies

Energy Value Units
SCF Done: -536.335167756 Eh
Zero-point correction 0.226395 Eh
Thermal correction to Energy 0.238889 Eh
Thermal correction to Enthalpy 0.239833 Eh
Thermal correction to Gibbs Free Energy 0.184727 Eh
Sum of electronic and zero-point Energies -536.108773 Eh
Sum of electronic and thermal Energies -536.096279 Eh
Sum of electronic and thermal Enthalpies -536.095335 Eh
Sum of electronic and thermal Free Energies -536.150441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 -1.0099 2.7159 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8957 -73.8876 -79.3280 0.0863 -6.6899 2.6551

Report data Creative Commons License
This HTML file Creative Commons License