GENERAL INFO

Title: 000050330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32935
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: -596.439080107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7867 0.0598 -0.5759 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1309 -85.9499 -88.5942 -0.5941 -0.7229 -0.3038

JOB |

Energies

Energy Value Units
SCF Done: -596.439063320 Eh
Zero-point correction 0.248012 Eh
Thermal correction to Energy 0.261728 Eh
Thermal correction to Enthalpy 0.262672 Eh
Thermal correction to Gibbs Free Energy 0.207516 Eh
Sum of electronic and zero-point Energies -596.191051 Eh
Sum of electronic and thermal Energies -596.177335 Eh
Sum of electronic and thermal Enthalpies -596.176391 Eh
Sum of electronic and thermal Free Energies -596.231547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7791 0.0005 -0.6021 1.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2209 -86.0187 -88.5508 -0.7984 -0.8978 -0.5072

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