GENERAL INFO

Title: 000139047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -727.814031768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 -3.5974 0.5269 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1349 -95.5656 -105.1528 2.5179 -0.4098 -4.4958

JOB |

Energies

Energy Value Units
SCF Done: -727.814043609 Eh
Zero-point correction 0.279305 Eh
Thermal correction to Energy 0.294151 Eh
Thermal correction to Enthalpy 0.295096 Eh
Thermal correction to Gibbs Free Energy 0.235764 Eh
Sum of electronic and zero-point Energies -727.534738 Eh
Sum of electronic and thermal Energies -727.519892 Eh
Sum of electronic and thermal Enthalpies -727.518948 Eh
Sum of electronic and thermal Free Energies -727.578280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7403 3.5946 0.0555 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7580 -95.4529 -106.1461 2.8240 0.3322 3.2508

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