GENERAL INFO

Title: 000164857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104111
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: -536.215052505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8066 -0.6141 2.4684 2.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7027 -76.9014 -75.0429 0.1950 3.5209 0.0446

JOB |

Energies

Energy Value Units
SCF Done: -536.215014488 Eh
Zero-point correction 0.223590 Eh
Thermal correction to Energy 0.235621 Eh
Thermal correction to Enthalpy 0.236566 Eh
Thermal correction to Gibbs Free Energy 0.184099 Eh
Sum of electronic and zero-point Energies -535.991424 Eh
Sum of electronic and thermal Energies -535.979393 Eh
Sum of electronic and thermal Enthalpies -535.978449 Eh
Sum of electronic and thermal Free Energies -536.030915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 0.0163 2.5512 2.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7870 -76.9007 -75.2915 -0.0047 -3.1411 0.0421

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