GENERAL INFO

Title: 000268497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.655124238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1315 0.2604 -0.3812 8.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8898 -124.3255 -119.0774 7.6158 -11.3904 4.0942

JOB |

Energies

Energy Value Units
SCF Done: -938.655046289 Eh
Zero-point correction 0.336844 Eh
Thermal correction to Energy 0.357032 Eh
Thermal correction to Enthalpy 0.357977 Eh
Thermal correction to Gibbs Free Energy 0.287044 Eh
Sum of electronic and zero-point Energies -938.318203 Eh
Sum of electronic and thermal Energies -938.298014 Eh
Sum of electronic and thermal Enthalpies -938.297070 Eh
Sum of electronic and thermal Free Energies -938.368003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1272 -0.1280 -0.5181 8.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1698 -123.0373 -120.5508 5.4948 12.2865 -4.5674

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