GENERAL INFO

Title: 000243303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO5
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: -936.481890714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2703 -0.3018 -1.7692 2.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7468 -109.1701 -113.3776 -2.9892 -4.3472 -3.1912

JOB |

Energies

Energy Value Units
SCF Done: -936.481870255 Eh
Zero-point correction 0.307032 Eh
Thermal correction to Energy 0.327118 Eh
Thermal correction to Enthalpy 0.328062 Eh
Thermal correction to Gibbs Free Energy 0.253574 Eh
Sum of electronic and zero-point Energies -936.174839 Eh
Sum of electronic and thermal Energies -936.154752 Eh
Sum of electronic and thermal Enthalpies -936.153808 Eh
Sum of electronic and thermal Free Energies -936.228296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 -0.1633 1.7890 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4516 -108.6866 -114.4711 2.2145 -4.5931 2.7189

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