GENERAL INFO

Title: 000130874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -952.516162676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 -3.5704 -1.4435 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1605 -114.5441 -106.8219 -5.6836 2.7438 0.9974

JOB |

Energies

Energy Value Units
SCF Done: -952.516122526 Eh
Zero-point correction 0.298305 Eh
Thermal correction to Energy 0.317059 Eh
Thermal correction to Enthalpy 0.318003 Eh
Thermal correction to Gibbs Free Energy 0.251331 Eh
Sum of electronic and zero-point Energies -952.217817 Eh
Sum of electronic and thermal Energies -952.199064 Eh
Sum of electronic and thermal Enthalpies -952.198120 Eh
Sum of electronic and thermal Free Energies -952.264791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 3.8228 -0.4339 3.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2716 -113.3307 -107.9146 -4.5663 -4.6465 -3.3686

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