GENERAL INFO

Title: 000060612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45452
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: -613.651915344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7395 1.4454 0.1500 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6650 -87.7246 -83.0890 9.1685 -4.0174 3.9487

JOB |

Energies

Energy Value Units
SCF Done: -613.651873366 Eh
Zero-point correction 0.259910 Eh
Thermal correction to Energy 0.274210 Eh
Thermal correction to Enthalpy 0.275154 Eh
Thermal correction to Gibbs Free Energy 0.218210 Eh
Sum of electronic and zero-point Energies -613.391964 Eh
Sum of electronic and thermal Energies -613.377664 Eh
Sum of electronic and thermal Enthalpies -613.376720 Eh
Sum of electronic and thermal Free Energies -613.433664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7478 1.4095 0.2505 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3445 -89.3832 -81.8694 9.8379 -3.4538 3.2317

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