GENERAL INFO

Title: 000200154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -558.774431984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7125 -0.3068 -0.2436 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2891 -58.4436 -83.6328 -0.0298 1.7086 2.4242

JOB |

Energies

Energy Value Units
SCF Done: -558.774412061 Eh
Zero-point correction 0.256970 Eh
Thermal correction to Energy 0.270161 Eh
Thermal correction to Enthalpy 0.271105 Eh
Thermal correction to Gibbs Free Energy 0.217816 Eh
Sum of electronic and zero-point Energies -558.517442 Eh
Sum of electronic and thermal Energies -558.504251 Eh
Sum of electronic and thermal Enthalpies -558.503307 Eh
Sum of electronic and thermal Free Energies -558.556596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3788 -0.0466 -0.2959 2.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6460 -58.4584 -83.6292 -0.6615 -1.5073 -2.4522

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