GENERAL INFO

Title: 000066327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39536
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: -596.394458075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7532 4.4632 -1.7778 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4883 -103.8344 -85.7591 -0.6915 -2.7145 2.8671

JOB |

Energies

Energy Value Units
SCF Done: -596.394498329 Eh
Zero-point correction 0.250108 Eh
Thermal correction to Energy 0.263324 Eh
Thermal correction to Enthalpy 0.264268 Eh
Thermal correction to Gibbs Free Energy 0.209734 Eh
Sum of electronic and zero-point Energies -596.144390 Eh
Sum of electronic and thermal Energies -596.131175 Eh
Sum of electronic and thermal Enthalpies -596.130230 Eh
Sum of electronic and thermal Free Energies -596.184764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 -4.7448 0.0750 4.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6074 -103.8424 -86.5247 -1.8035 2.8830 4.6621

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