GENERAL INFO

Title: 000095302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -597.600672939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 3.7454 1.5594 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6103 -104.0358 -85.5453 -0.7663 2.6308 -1.5742

JOB |

Energies

Energy Value Units
SCF Done: -597.600632965 Eh
Zero-point correction 0.272918 Eh
Thermal correction to Energy 0.286511 Eh
Thermal correction to Enthalpy 0.287456 Eh
Thermal correction to Gibbs Free Energy 0.231739 Eh
Sum of electronic and zero-point Energies -597.327715 Eh
Sum of electronic and thermal Energies -597.314122 Eh
Sum of electronic and thermal Enthalpies -597.313177 Eh
Sum of electronic and thermal Free Energies -597.368894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 -3.8596 -1.2715 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5022 -104.5001 -85.4251 1.4441 -2.4804 -0.1456

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