GENERAL INFO

Title: 000185881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 5
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: -1053.02090337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9296 1.3160 0.1091 2.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5419 -124.8851 -146.6226 4.2293 8.0324 -2.0792

JOB |

Energies

Energy Value Units
SCF Done: -1053.02083457 Eh
Zero-point correction 0.370641 Eh
Thermal correction to Energy 0.392092 Eh
Thermal correction to Enthalpy 0.393037 Eh
Thermal correction to Gibbs Free Energy 0.322210 Eh
Sum of electronic and zero-point Energies -1052.650194 Eh
Sum of electronic and thermal Energies -1052.628742 Eh
Sum of electronic and thermal Enthalpies -1052.627798 Eh
Sum of electronic and thermal Free Energies -1052.698624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9128 -1.3454 0.0169 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6785 -126.0678 -146.0508 -4.9034 -6.4066 -5.2566

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