GENERAL INFO

Title: 000066547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39356
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: -597.609665693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6980 0.4774 -0.0416 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7852 -83.7280 -92.8274 1.8290 -4.9736 2.1639

JOB |

Energies

Energy Value Units
SCF Done: -597.609575167 Eh
Zero-point correction 0.272268 Eh
Thermal correction to Energy 0.286190 Eh
Thermal correction to Enthalpy 0.287134 Eh
Thermal correction to Gibbs Free Energy 0.231859 Eh
Sum of electronic and zero-point Energies -597.337307 Eh
Sum of electronic and thermal Energies -597.323385 Eh
Sum of electronic and thermal Enthalpies -597.322441 Eh
Sum of electronic and thermal Free Energies -597.377716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6775 -0.5318 0.1358 1.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8307 -83.4279 -94.7007 0.3333 2.4054 1.5340

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