GENERAL INFO

Title: 000144987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79655
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: -598.794490535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2181 0.6910 0.5569 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2495 -82.3567 -95.5503 -0.7386 -0.3494 1.1823

JOB |

Energies

Energy Value Units
SCF Done: -598.794495762 Eh
Zero-point correction 0.291632 Eh
Thermal correction to Energy 0.307217 Eh
Thermal correction to Enthalpy 0.308161 Eh
Thermal correction to Gibbs Free Energy 0.250618 Eh
Sum of electronic and zero-point Energies -598.502864 Eh
Sum of electronic and thermal Energies -598.487279 Eh
Sum of electronic and thermal Enthalpies -598.486335 Eh
Sum of electronic and thermal Free Energies -598.543878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 0.6942 0.5249 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5664 -82.3095 -95.5672 -0.7132 -0.1898 0.9519

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