GENERAL INFO

Title: 000290928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182294
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: -536.301286435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1160 1.3666 -1.2472 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3784 -72.0258 -80.3106 0.3422 1.8212 -3.7147

JOB |

Energies

Energy Value Units
SCF Done: -536.301271110 Eh
Zero-point correction 0.225452 Eh
Thermal correction to Energy 0.237806 Eh
Thermal correction to Enthalpy 0.238750 Eh
Thermal correction to Gibbs Free Energy 0.186102 Eh
Sum of electronic and zero-point Energies -536.075819 Eh
Sum of electronic and thermal Energies -536.063465 Eh
Sum of electronic and thermal Enthalpies -536.062521 Eh
Sum of electronic and thermal Free Energies -536.115169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0352 1.8381 0.6155 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1836 -70.6337 -81.6446 0.3348 1.7999 -0.1487

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