GENERAL INFO

Title: 000184722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.548418675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8431 -0.4759 0.0005 7.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6759 -74.3099 -71.8148 -1.4126 0.0020 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -557.548421029 Eh
Zero-point correction 0.235036 Eh
Thermal correction to Energy 0.246469 Eh
Thermal correction to Enthalpy 0.247413 Eh
Thermal correction to Gibbs Free Energy 0.196629 Eh
Sum of electronic and zero-point Energies -557.313385 Eh
Sum of electronic and thermal Energies -557.301952 Eh
Sum of electronic and thermal Enthalpies -557.301008 Eh
Sum of electronic and thermal Free Energies -557.351792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1520 -0.6275 0.0021 7.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8514 -74.2572 -71.8149 -2.0149 0.0074 0.0200

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