GENERAL INFO

Title: 000069191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42557
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: -596.407923712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 -1.3308 0.2056 2.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0738 -83.8438 -87.8781 0.1227 3.7593 -0.4935

JOB |

Energies

Energy Value Units
SCF Done: -596.407888725 Eh
Zero-point correction 0.250164 Eh
Thermal correction to Energy 0.263391 Eh
Thermal correction to Enthalpy 0.264335 Eh
Thermal correction to Gibbs Free Energy 0.208440 Eh
Sum of electronic and zero-point Energies -596.157725 Eh
Sum of electronic and thermal Energies -596.144498 Eh
Sum of electronic and thermal Enthalpies -596.143554 Eh
Sum of electronic and thermal Free Energies -596.199449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4878 1.3371 -0.0518 2.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9418 -83.9644 -88.0504 -0.7438 -3.6003 -0.3209

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