GENERAL INFO

Title: 000250527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO4
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: -862.420274558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6342 2.4883 -4.7007 5.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1313 -110.5630 -112.0788 -9.2943 14.5929 0.6541

JOB |

Energies

Energy Value Units
SCF Done: -862.420189524 Eh
Zero-point correction 0.325949 Eh
Thermal correction to Energy 0.344453 Eh
Thermal correction to Enthalpy 0.345397 Eh
Thermal correction to Gibbs Free Energy 0.278467 Eh
Sum of electronic and zero-point Energies -862.094240 Eh
Sum of electronic and thermal Energies -862.075736 Eh
Sum of electronic and thermal Enthalpies -862.074792 Eh
Sum of electronic and thermal Free Energies -862.141723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5965 -3.5136 3.9989 5.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4291 -110.7735 -111.7790 12.3390 -11.9172 0.8640

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