GENERAL INFO

Title: 000060734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -899.605957520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8405 3.7571 -1.1022 6.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9847 -111.3320 -110.8256 -5.9410 -6.0944 -5.8667

JOB |

Energies

Energy Value Units
SCF Done: -899.605889197 Eh
Zero-point correction 0.325185 Eh
Thermal correction to Energy 0.343958 Eh
Thermal correction to Enthalpy 0.344902 Eh
Thermal correction to Gibbs Free Energy 0.276897 Eh
Sum of electronic and zero-point Energies -899.280704 Eh
Sum of electronic and thermal Energies -899.261931 Eh
Sum of electronic and thermal Enthalpies -899.260987 Eh
Sum of electronic and thermal Free Energies -899.328992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0799 -3.4900 -0.8802 6.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7851 -111.8898 -112.0193 -2.6583 5.8870 6.0044

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