GENERAL INFO

Title: 000074937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1
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: -596.414010565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 1.3048 0.5290 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8260 -83.5103 -85.4518 11.0399 3.0276 2.9354

JOB |

Energies

Energy Value Units
SCF Done: -596.413973651 Eh
Zero-point correction 0.250403 Eh
Thermal correction to Energy 0.263517 Eh
Thermal correction to Enthalpy 0.264462 Eh
Thermal correction to Gibbs Free Energy 0.207004 Eh
Sum of electronic and zero-point Energies -596.163571 Eh
Sum of electronic and thermal Energies -596.150456 Eh
Sum of electronic and thermal Enthalpies -596.149512 Eh
Sum of electronic and thermal Free Energies -596.206969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9548 -1.4061 -0.1208 3.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8109 -82.4338 -86.6713 -11.5612 0.3619 2.5510

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