GENERAL INFO

Title: 000038007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25183
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: -613.655314860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8285 -1.1168 0.9252 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4114 -78.8332 -95.2914 3.9030 -2.8692 -0.6161

JOB |

Energies

Energy Value Units
SCF Done: -613.655315245 Eh
Zero-point correction 0.261300 Eh
Thermal correction to Energy 0.275114 Eh
Thermal correction to Enthalpy 0.276058 Eh
Thermal correction to Gibbs Free Energy 0.220964 Eh
Sum of electronic and zero-point Energies -613.394015 Eh
Sum of electronic and thermal Energies -613.380201 Eh
Sum of electronic and thermal Enthalpies -613.379257 Eh
Sum of electronic and thermal Free Energies -613.434351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8478 -1.0606 0.9325 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5952 -78.9440 -95.2997 3.7961 -2.8175 -0.7410

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