GENERAL INFO

Title: 000104650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 5
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: -940.053144788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4216 -0.0818 0.1868 2.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3868 -105.5444 -119.4356 11.7682 -2.7616 -10.9833

JOB |

Energies

Energy Value Units
SCF Done: -940.053141242 Eh
Zero-point correction 0.371957 Eh
Thermal correction to Energy 0.396112 Eh
Thermal correction to Enthalpy 0.397057 Eh
Thermal correction to Gibbs Free Energy 0.311831 Eh
Sum of electronic and zero-point Energies -939.681184 Eh
Sum of electronic and thermal Energies -939.657029 Eh
Sum of electronic and thermal Enthalpies -939.656085 Eh
Sum of electronic and thermal Free Energies -939.741310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 0.1294 -0.2105 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8341 -104.7398 -119.7294 -11.8127 2.7610 -10.9118

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