GENERAL INFO

Title: 000155328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1052.76020451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6834 -2.5593 -0.5116 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5682 -123.7989 -139.5071 20.9378 4.8719 -1.3981

JOB |

Energies

Energy Value Units
SCF Done: -1052.76017767 Eh
Zero-point correction 0.355830 Eh
Thermal correction to Energy 0.376893 Eh
Thermal correction to Enthalpy 0.377837 Eh
Thermal correction to Gibbs Free Energy 0.304320 Eh
Sum of electronic and zero-point Energies -1052.404348 Eh
Sum of electronic and thermal Energies -1052.383285 Eh
Sum of electronic and thermal Enthalpies -1052.382341 Eh
Sum of electronic and thermal Free Energies -1052.455858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5958 -2.6951 0.1263 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3333 -125.8671 -138.8304 -20.0819 2.4973 4.1374

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