GENERAL INFO

Title: 000141812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73084
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: -634.473031987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5153 -1.0160 -0.7238 1.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3743 -86.3026 -98.4777 1.6334 -0.5736 2.3294

JOB |

Energies

Energy Value Units
SCF Done: -634.473032920 Eh
Zero-point correction 0.252866 Eh
Thermal correction to Energy 0.266891 Eh
Thermal correction to Enthalpy 0.267835 Eh
Thermal correction to Gibbs Free Energy 0.210841 Eh
Sum of electronic and zero-point Energies -634.220167 Eh
Sum of electronic and thermal Energies -634.206142 Eh
Sum of electronic and thermal Enthalpies -634.205198 Eh
Sum of electronic and thermal Free Energies -634.262192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5632 -1.0402 0.5721 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4031 -85.9950 -99.0424 -1.1649 -1.0286 -0.4244

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