GENERAL INFO

Title: 000126531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -689.773751397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5905 0.2622 0.1473 1.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6745 -85.2234 -102.8080 2.6484 -0.0850 -0.3017

JOB |

Energies

Energy Value Units
SCF Done: -689.773749745 Eh
Zero-point correction 0.274601 Eh
Thermal correction to Energy 0.288465 Eh
Thermal correction to Enthalpy 0.289409 Eh
Thermal correction to Gibbs Free Energy 0.234445 Eh
Sum of electronic and zero-point Energies -689.499149 Eh
Sum of electronic and thermal Energies -689.485285 Eh
Sum of electronic and thermal Enthalpies -689.484340 Eh
Sum of electronic and thermal Free Energies -689.539305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5869 -0.2879 -0.1390 1.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7278 -85.1398 -102.7992 -2.3612 0.0669 -0.4302

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