GENERAL INFO

Title: 000251454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O5
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: -914.480216922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 -4.8662 -2.1923 5.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2815 -110.3587 -109.2031 -5.4571 3.6290 -10.1197

JOB |

Energies

Energy Value Units
SCF Done: -914.480207247 Eh
Zero-point correction 0.288784 Eh
Thermal correction to Energy 0.309821 Eh
Thermal correction to Enthalpy 0.310765 Eh
Thermal correction to Gibbs Free Energy 0.233030 Eh
Sum of electronic and zero-point Energies -914.191424 Eh
Sum of electronic and thermal Energies -914.170386 Eh
Sum of electronic and thermal Enthalpies -914.169442 Eh
Sum of electronic and thermal Free Energies -914.247177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 4.5961 -2.7248 5.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7300 -109.5155 -111.6738 -3.9657 -2.0404 10.1080

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