GENERAL INFO

Title: 000088339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 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: -672.750698824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8855 -0.6332 -0.0369 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5866 -89.9768 -102.0913 -9.0820 -0.1864 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -672.750702719 Eh
Zero-point correction 0.276051 Eh
Thermal correction to Energy 0.291817 Eh
Thermal correction to Enthalpy 0.292761 Eh
Thermal correction to Gibbs Free Energy 0.230871 Eh
Sum of electronic and zero-point Energies -672.474652 Eh
Sum of electronic and thermal Energies -672.458886 Eh
Sum of electronic and thermal Enthalpies -672.457942 Eh
Sum of electronic and thermal Free Energies -672.519832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8817 0.6507 0.0350 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3973 -89.8620 -102.0915 8.9737 0.1555 -0.0460

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