GENERAL INFO

Title: 000014580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -612.473881383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6294 -1.1599 -1.5994 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5408 -83.1395 -84.6839 3.2933 3.0142 0.9919

JOB |

Energies

Energy Value Units
SCF Done: -612.473859574 Eh
Zero-point correction 0.238817 Eh
Thermal correction to Energy 0.252292 Eh
Thermal correction to Enthalpy 0.253236 Eh
Thermal correction to Gibbs Free Energy 0.198495 Eh
Sum of electronic and zero-point Energies -612.235042 Eh
Sum of electronic and thermal Energies -612.221567 Eh
Sum of electronic and thermal Enthalpies -612.220623 Eh
Sum of electronic and thermal Free Energies -612.275364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7702 1.1176 -1.2689 4.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0813 -83.6375 -84.9832 2.6175 -2.2123 -0.1789

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