GENERAL INFO

Title: 000124765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -1009.02866001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5032 3.3944 -0.3431 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8227 -116.1011 -120.4863 2.7953 17.1342 -10.6484

JOB |

Energies

Energy Value Units
SCF Done: -1009.02860327 Eh
Zero-point correction 0.334644 Eh
Thermal correction to Energy 0.357212 Eh
Thermal correction to Enthalpy 0.358156 Eh
Thermal correction to Gibbs Free Energy 0.281019 Eh
Sum of electronic and zero-point Energies -1008.693959 Eh
Sum of electronic and thermal Energies -1008.671391 Eh
Sum of electronic and thermal Enthalpies -1008.670447 Eh
Sum of electronic and thermal Free Energies -1008.747584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5593 3.3692 0.0371 4.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3108 -114.2402 -122.9265 0.8533 17.5575 -9.8375

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