GENERAL INFO

Title: 000152257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -598.813417851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7594 -0.5776 -0.0456 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6223 -82.1042 -96.6607 -1.8413 -0.0931 -2.5790

JOB |

Energies

Energy Value Units
SCF Done: -598.813421743 Eh
Zero-point correction 0.293126 Eh
Thermal correction to Energy 0.308199 Eh
Thermal correction to Enthalpy 0.309143 Eh
Thermal correction to Gibbs Free Energy 0.251134 Eh
Sum of electronic and zero-point Energies -598.520295 Eh
Sum of electronic and thermal Energies -598.505223 Eh
Sum of electronic and thermal Enthalpies -598.504278 Eh
Sum of electronic and thermal Free Energies -598.562288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8200 -0.2941 -0.1849 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3051 -82.9983 -96.3968 -2.7881 -0.4879 -2.9202

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