GENERAL INFO

Title: 000024909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -975.410982378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6755 3.7079 0.6234 4.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8102 -123.7140 -126.1856 2.1426 -3.1215 -7.9388

JOB |

Energies

Energy Value Units
SCF Done: -975.410988337 Eh
Zero-point correction 0.318009 Eh
Thermal correction to Energy 0.339867 Eh
Thermal correction to Enthalpy 0.340811 Eh
Thermal correction to Gibbs Free Energy 0.264715 Eh
Sum of electronic and zero-point Energies -975.092979 Eh
Sum of electronic and thermal Energies -975.071122 Eh
Sum of electronic and thermal Enthalpies -975.070177 Eh
Sum of electronic and thermal Free Energies -975.146274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4887 3.8594 0.4581 4.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4799 -124.5012 -125.8058 -0.7457 -2.2730 -7.3019

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