GENERAL INFO

Title: 000058998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37989
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: -558.341748262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 -0.2890 -0.6185 1.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4824 -75.0215 -88.5552 -0.2217 1.6860 0.4669

JOB |

Energies

Energy Value Units
SCF Done: -558.341738822 Eh
Zero-point correction 0.245317 Eh
Thermal correction to Energy 0.256770 Eh
Thermal correction to Enthalpy 0.257714 Eh
Thermal correction to Gibbs Free Energy 0.208510 Eh
Sum of electronic and zero-point Energies -558.096422 Eh
Sum of electronic and thermal Energies -558.084969 Eh
Sum of electronic and thermal Enthalpies -558.084025 Eh
Sum of electronic and thermal Free Energies -558.133229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 -0.2848 0.6121 1.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7121 -75.0292 -88.5854 0.2805 1.5435 -0.2930

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