GENERAL INFO

Title: 000264957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N
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: -597.607757607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1917 -1.0941 0.2179 1.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7673 -83.3034 -93.9857 1.6247 0.1008 1.4015

JOB |

Energies

Energy Value Units
SCF Done: -597.607779423 Eh
Zero-point correction 0.271395 Eh
Thermal correction to Energy 0.285591 Eh
Thermal correction to Enthalpy 0.286535 Eh
Thermal correction to Gibbs Free Energy 0.230440 Eh
Sum of electronic and zero-point Energies -597.336384 Eh
Sum of electronic and thermal Energies -597.322189 Eh
Sum of electronic and thermal Enthalpies -597.321245 Eh
Sum of electronic and thermal Free Energies -597.377339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 1.0906 0.3138 1.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2666 -83.1901 -94.1905 1.4511 -0.3491 -0.2920

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