GENERAL INFO

Title: 000073316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: -914.437992281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3538 3.0101 0.5192 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3145 -118.4883 -110.9967 -0.5965 2.6901 5.6490

JOB |

Energies

Energy Value Units
SCF Done: -914.437970710 Eh
Zero-point correction 0.291212 Eh
Thermal correction to Energy 0.310241 Eh
Thermal correction to Enthalpy 0.311185 Eh
Thermal correction to Gibbs Free Energy 0.243045 Eh
Sum of electronic and zero-point Energies -914.146759 Eh
Sum of electronic and thermal Energies -914.127730 Eh
Sum of electronic and thermal Enthalpies -914.126786 Eh
Sum of electronic and thermal Free Energies -914.194926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2364 3.0334 -0.4429 3.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4347 -118.2653 -111.2599 2.4960 3.1006 -5.6689

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