GENERAL INFO

Title: 000185231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111238
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: -597.627843410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 1.6499 0.9021 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4447 -84.0989 -93.9445 -1.3114 3.2345 2.0024

JOB |

Energies

Energy Value Units
SCF Done: -597.627785815 Eh
Zero-point correction 0.271787 Eh
Thermal correction to Energy 0.285982 Eh
Thermal correction to Enthalpy 0.286926 Eh
Thermal correction to Gibbs Free Energy 0.228352 Eh
Sum of electronic and zero-point Energies -597.355999 Eh
Sum of electronic and thermal Energies -597.341804 Eh
Sum of electronic and thermal Enthalpies -597.340860 Eh
Sum of electronic and thermal Free Energies -597.399434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 1.7862 -0.5887 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3313 -83.6456 -94.3217 0.2304 3.6230 -0.1056

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