GENERAL INFO

Title: 000111070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
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: -1051.64163396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3823 4.5783 -0.9539 4.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6384 -138.1758 -121.9305 0.7008 -3.2187 4.8814

JOB |

Energies

Energy Value Units
SCF Done: -1051.64163383 Eh
Zero-point correction 0.332994 Eh
Thermal correction to Energy 0.355178 Eh
Thermal correction to Enthalpy 0.356123 Eh
Thermal correction to Gibbs Free Energy 0.274201 Eh
Sum of electronic and zero-point Energies -1051.308640 Eh
Sum of electronic and thermal Energies -1051.286456 Eh
Sum of electronic and thermal Enthalpies -1051.285511 Eh
Sum of electronic and thermal Free Energies -1051.367433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5244 4.5845 0.8518 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4658 -137.4785 -121.9244 -0.4355 -3.2980 -4.6277

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