GENERAL INFO

Title: 000029758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -537.515605329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 -0.2301 -1.2835 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2929 -78.6662 -78.1435 0.2072 9.1328 -0.4515

JOB |

Energies

Energy Value Units
SCF Done: -537.515548347 Eh
Zero-point correction 0.250290 Eh
Thermal correction to Energy 0.261987 Eh
Thermal correction to Enthalpy 0.262931 Eh
Thermal correction to Gibbs Free Energy 0.212442 Eh
Sum of electronic and zero-point Energies -537.265259 Eh
Sum of electronic and thermal Energies -537.253562 Eh
Sum of electronic and thermal Enthalpies -537.252618 Eh
Sum of electronic and thermal Free Energies -537.303106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6332 0.5430 1.2035 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9161 -78.8473 -78.0765 -2.6129 -8.9530 -0.2621

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