GENERAL INFO

Title: 000034358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -650.473576320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6525 0.7660 -0.0182 1.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3019 -83.8328 -99.7830 0.0507 1.0613 0.1425

JOB |

Energies

Energy Value Units
SCF Done: -650.473572768 Eh
Zero-point correction 0.240805 Eh
Thermal correction to Energy 0.255566 Eh
Thermal correction to Enthalpy 0.256511 Eh
Thermal correction to Gibbs Free Energy 0.196807 Eh
Sum of electronic and zero-point Energies -650.232768 Eh
Sum of electronic and thermal Energies -650.218006 Eh
Sum of electronic and thermal Enthalpies -650.217062 Eh
Sum of electronic and thermal Free Energies -650.276766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6167 0.7954 0.0016 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3474 -83.8980 -99.8249 0.4006 0.0371 0.0103

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