GENERAL INFO

Title: 000118793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.467375811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6150 0.2731 -0.5214 0.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0225 -88.3260 -97.6223 2.2842 -0.7021 1.3181

JOB |

Energies

Energy Value Units
SCF Done: -634.467359133 Eh
Zero-point correction 0.257650 Eh
Thermal correction to Energy 0.270288 Eh
Thermal correction to Enthalpy 0.271233 Eh
Thermal correction to Gibbs Free Energy 0.219269 Eh
Sum of electronic and zero-point Energies -634.209709 Eh
Sum of electronic and thermal Energies -634.197071 Eh
Sum of electronic and thermal Enthalpies -634.196127 Eh
Sum of electronic and thermal Free Energies -634.248090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6029 -0.3013 -0.5200 0.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8333 -88.4835 -97.6443 1.9865 0.7739 -1.1962

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