GENERAL INFO

Title: 000276067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172891
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: -862.565502263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2223 -2.6072 1.5602 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4053 -113.0240 -115.1414 10.0481 -8.8103 -10.1392

JOB |

Energies

Energy Value Units
SCF Done: -862.565496342 Eh
Zero-point correction 0.329851 Eh
Thermal correction to Energy 0.347806 Eh
Thermal correction to Enthalpy 0.348751 Eh
Thermal correction to Gibbs Free Energy 0.282835 Eh
Sum of electronic and zero-point Energies -862.235645 Eh
Sum of electronic and thermal Energies -862.217690 Eh
Sum of electronic and thermal Enthalpies -862.216746 Eh
Sum of electronic and thermal Free Energies -862.282662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3574 2.1699 1.9762 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4087 -118.8313 -107.3802 6.6069 10.9314 9.7932

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