GENERAL INFO

Title: 000176928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 2
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: -747.916807607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0916 1.7876 0.5760 2.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5689 -99.1450 -100.6191 2.7872 2.7269 0.4242

JOB |

Energies

Energy Value Units
SCF Done: -747.916828615 Eh
Zero-point correction 0.284178 Eh
Thermal correction to Energy 0.298519 Eh
Thermal correction to Enthalpy 0.299464 Eh
Thermal correction to Gibbs Free Energy 0.240652 Eh
Sum of electronic and zero-point Energies -747.632650 Eh
Sum of electronic and thermal Energies -747.618309 Eh
Sum of electronic and thermal Enthalpies -747.617365 Eh
Sum of electronic and thermal Free Energies -747.676176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0876 -1.8759 0.1323 2.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3538 -98.9858 -100.6568 3.6421 -2.1423 -0.1613

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