GENERAL INFO

Title: 000140558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72617
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: -537.509723020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7445 0.0004 -0.0001 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0568 -68.3673 -82.4214 -0.0011 -0.0006 0.6389

JOB |

Energies

Energy Value Units
SCF Done: -537.509732492 Eh
Zero-point correction 0.250478 Eh
Thermal correction to Energy 0.262465 Eh
Thermal correction to Enthalpy 0.263409 Eh
Thermal correction to Gibbs Free Energy 0.213280 Eh
Sum of electronic and zero-point Energies -537.259255 Eh
Sum of electronic and thermal Energies -537.247268 Eh
Sum of electronic and thermal Enthalpies -537.246324 Eh
Sum of electronic and thermal Free Energies -537.296452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7443 0.0000 0.0001 2.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7042 -68.3477 -82.4407 0.0002 0.0000 -0.3683

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