GENERAL INFO

Title: 000240671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5
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: -1051.89042460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7721 -0.8959 0.6013 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3045 -122.0192 -128.4889 -11.9095 8.0446 -5.3068

JOB |

Energies

Energy Value Units
SCF Done: -1051.89036406 Eh
Zero-point correction 0.346186 Eh
Thermal correction to Energy 0.369105 Eh
Thermal correction to Enthalpy 0.370050 Eh
Thermal correction to Gibbs Free Energy 0.291534 Eh
Sum of electronic and zero-point Energies -1051.544178 Eh
Sum of electronic and thermal Energies -1051.521259 Eh
Sum of electronic and thermal Enthalpies -1051.520315 Eh
Sum of electronic and thermal Free Energies -1051.598830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8775 -0.7624 -0.4442 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4237 -123.5676 -129.7688 9.9785 6.1569 3.6406

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