GENERAL INFO

Title: 000027559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -613.648060043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1583 2.1198 -0.8850 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9642 -75.6755 -94.7433 1.8010 2.8648 0.2250

JOB |

Energies

Energy Value Units
SCF Done: -613.648045719 Eh
Zero-point correction 0.263094 Eh
Thermal correction to Energy 0.276120 Eh
Thermal correction to Enthalpy 0.277064 Eh
Thermal correction to Gibbs Free Energy 0.223936 Eh
Sum of electronic and zero-point Energies -613.384952 Eh
Sum of electronic and thermal Energies -613.371926 Eh
Sum of electronic and thermal Enthalpies -613.370982 Eh
Sum of electronic and thermal Free Energies -613.424110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1153 2.1711 0.8650 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3060 -75.9344 -94.8461 -2.2967 2.5716 -0.1827

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