GENERAL INFO

Title: 000026714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18969
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: -536.352163505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 -1.1581 -0.6546 1.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8711 -64.9488 -81.2782 -9.6478 1.5590 -0.1170

JOB |

Energies

Energy Value Units
SCF Done: -536.352141499 Eh
Zero-point correction 0.227023 Eh
Thermal correction to Energy 0.239647 Eh
Thermal correction to Enthalpy 0.240591 Eh
Thermal correction to Gibbs Free Energy 0.188072 Eh
Sum of electronic and zero-point Energies -536.125118 Eh
Sum of electronic and thermal Energies -536.112494 Eh
Sum of electronic and thermal Enthalpies -536.111550 Eh
Sum of electronic and thermal Free Energies -536.164070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 -1.0325 0.7439 1.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3752 -66.4496 -81.1903 10.2955 0.6918 -1.2205

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