GENERAL INFO

Title: 000228915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO4
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: -864.829767509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1857 2.5836 4.8115 5.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1860 -116.6163 -112.2331 -8.3880 -22.0379 -1.2666

JOB |

Energies

Energy Value Units
SCF Done: -864.829691371 Eh
Zero-point correction 0.369218 Eh
Thermal correction to Energy 0.390417 Eh
Thermal correction to Enthalpy 0.391361 Eh
Thermal correction to Gibbs Free Energy 0.313287 Eh
Sum of electronic and zero-point Energies -864.460474 Eh
Sum of electronic and thermal Energies -864.439274 Eh
Sum of electronic and thermal Enthalpies -864.438330 Eh
Sum of electronic and thermal Free Energies -864.516405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 -1.7601 5.1722 5.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5832 -115.0674 -112.8076 -5.1412 23.5693 0.0988

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