GENERAL INFO

Title: 000179385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110128
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: -536.336000513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2872 -2.5685 -2.1187 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1662 -76.4660 -77.5152 2.1956 2.7820 -4.6820

JOB |

Energies

Energy Value Units
SCF Done: -536.336003310 Eh
Zero-point correction 0.228440 Eh
Thermal correction to Energy 0.239954 Eh
Thermal correction to Enthalpy 0.240898 Eh
Thermal correction to Gibbs Free Energy 0.189013 Eh
Sum of electronic and zero-point Energies -536.107563 Eh
Sum of electronic and thermal Energies -536.096050 Eh
Sum of electronic and thermal Enthalpies -536.095105 Eh
Sum of electronic and thermal Free Energies -536.146990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6051 3.0650 -1.1868 3.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6079 -80.9148 -72.7434 -3.8244 0.6128 1.7961

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