GENERAL INFO

Title: 000288828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183846
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: -938.605818664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5460 -1.3880 -0.2246 2.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6528 -112.3614 -119.8892 -13.0012 -3.5825 9.3858

JOB |

Energies

Energy Value Units
SCF Done: -938.605749091 Eh
Zero-point correction 0.339363 Eh
Thermal correction to Energy 0.359427 Eh
Thermal correction to Enthalpy 0.360371 Eh
Thermal correction to Gibbs Free Energy 0.288523 Eh
Sum of electronic and zero-point Energies -938.266386 Eh
Sum of electronic and thermal Energies -938.246322 Eh
Sum of electronic and thermal Enthalpies -938.245378 Eh
Sum of electronic and thermal Free Energies -938.317226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4384 1.5106 -0.1309 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1127 -109.9573 -124.6362 14.3751 -0.6234 4.5523

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