GENERAL INFO

Title: 000187127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -558.353415413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9737 -0.1758 0.0005 1.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0423 -80.6634 -83.2834 -1.6891 0.0029 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -558.353444575 Eh
Zero-point correction 0.242885 Eh
Thermal correction to Energy 0.255099 Eh
Thermal correction to Enthalpy 0.256043 Eh
Thermal correction to Gibbs Free Energy 0.203908 Eh
Sum of electronic and zero-point Energies -558.110559 Eh
Sum of electronic and thermal Energies -558.098346 Eh
Sum of electronic and thermal Enthalpies -558.097402 Eh
Sum of electronic and thermal Free Energies -558.149536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9808 0.0623 0.0004 1.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3776 -80.4833 -83.2837 -1.8603 -0.0044 -0.0124

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