GENERAL INFO

Title: 000210882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2
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: -612.363036392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2128 -1.0769 -0.2517 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8609 -76.1688 -92.0033 -4.9880 -0.5641 3.2128

JOB |

Energies

Energy Value Units
SCF Done: -612.363013792 Eh
Zero-point correction 0.235453 Eh
Thermal correction to Energy 0.249447 Eh
Thermal correction to Enthalpy 0.250392 Eh
Thermal correction to Gibbs Free Energy 0.193872 Eh
Sum of electronic and zero-point Energies -612.127561 Eh
Sum of electronic and thermal Energies -612.113566 Eh
Sum of electronic and thermal Enthalpies -612.112622 Eh
Sum of electronic and thermal Free Energies -612.169142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 1.0993 0.1400 1.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9462 -75.5701 -92.4977 4.9617 0.0703 1.5276

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