GENERAL INFO

Title: 000108281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86095
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: -598.752328358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3899 -0.5149 0.3214 0.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7899 -85.8970 -92.4657 -3.1953 -1.1615 1.4722

JOB |

Energies

Energy Value Units
SCF Done: -598.752371875 Eh
Zero-point correction 0.295021 Eh
Thermal correction to Energy 0.308686 Eh
Thermal correction to Enthalpy 0.309630 Eh
Thermal correction to Gibbs Free Energy 0.254597 Eh
Sum of electronic and zero-point Energies -598.457351 Eh
Sum of electronic and thermal Energies -598.443686 Eh
Sum of electronic and thermal Enthalpies -598.442742 Eh
Sum of electronic and thermal Free Energies -598.497775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3949 -0.5042 -0.3319 0.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8655 -85.8884 -92.5880 3.3356 -0.9542 -1.2656

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