GENERAL INFO

Title: 000021998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.741509346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.1863 0.3397 1.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0715 -49.5980 -97.1467 -0.0001 0.0005 1.7287

JOB |

Energies

Energy Value Units
SCF Done: -649.741507859 Eh
Zero-point correction 0.237847 Eh
Thermal correction to Energy 0.250456 Eh
Thermal correction to Enthalpy 0.251400 Eh
Thermal correction to Gibbs Free Energy 0.199247 Eh
Sum of electronic and zero-point Energies -649.503661 Eh
Sum of electronic and thermal Energies -649.491052 Eh
Sum of electronic and thermal Enthalpies -649.490108 Eh
Sum of electronic and thermal Free Energies -649.542261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2623 0.3713 1.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0713 -49.5291 -97.1723 -0.0001 -0.0003 1.2264

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