GENERAL INFO

Title: 000206823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
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: -536.326825490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6946 1.0952 0.4350 2.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6448 -67.8797 -82.7428 -2.9262 1.4693 -1.6813

JOB |

Energies

Energy Value Units
SCF Done: -536.326836811 Eh
Zero-point correction 0.230032 Eh
Thermal correction to Energy 0.240430 Eh
Thermal correction to Enthalpy 0.241374 Eh
Thermal correction to Gibbs Free Energy 0.194483 Eh
Sum of electronic and zero-point Energies -536.096805 Eh
Sum of electronic and thermal Energies -536.086407 Eh
Sum of electronic and thermal Enthalpies -536.085462 Eh
Sum of electronic and thermal Free Energies -536.132353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6547 1.1589 0.4231 2.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6733 -68.1640 -82.8067 -3.0903 1.2793 -1.5176

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