GENERAL INFO

Title: 000006445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3637
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: -1052.76228257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5531 -0.3124 -1.3251 5.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1681 -137.1497 -129.8326 -2.3284 -8.4138 -2.9971

JOB |

Energies

Energy Value Units
SCF Done: -1052.76241016 Eh
Zero-point correction 0.357794 Eh
Thermal correction to Energy 0.377806 Eh
Thermal correction to Enthalpy 0.378750 Eh
Thermal correction to Gibbs Free Energy 0.311182 Eh
Sum of electronic and zero-point Energies -1052.404617 Eh
Sum of electronic and thermal Energies -1052.384604 Eh
Sum of electronic and thermal Enthalpies -1052.383660 Eh
Sum of electronic and thermal Free Energies -1052.451228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5844 0.4710 -1.1307 5.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2605 -137.8035 -129.9523 -2.8959 7.3221 2.2674

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