GENERAL INFO

Title: 000051055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32536
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: -536.333125752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6200 -0.2693 -0.7432 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7681 -73.4500 -82.0368 -1.1331 1.3272 1.7107

JOB |

Energies

Energy Value Units
SCF Done: -536.333113461 Eh
Zero-point correction 0.226473 Eh
Thermal correction to Energy 0.239056 Eh
Thermal correction to Enthalpy 0.240000 Eh
Thermal correction to Gibbs Free Energy 0.187111 Eh
Sum of electronic and zero-point Energies -536.106640 Eh
Sum of electronic and thermal Energies -536.094057 Eh
Sum of electronic and thermal Enthalpies -536.093113 Eh
Sum of electronic and thermal Free Energies -536.146002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6246 -0.2249 -0.7474 1.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4542 -73.2541 -82.1355 -1.4979 1.3961 1.3742

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