GENERAL INFO

Title: 000152644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 4
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: -969.557389957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8551 1.2860 0.2765 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3418 -114.7371 -121.0279 2.7505 -13.5682 -1.3958

JOB |

Energies

Energy Value Units
SCF Done: -969.557455601 Eh
Zero-point correction 0.292198 Eh
Thermal correction to Energy 0.312249 Eh
Thermal correction to Enthalpy 0.313193 Eh
Thermal correction to Gibbs Free Energy 0.239762 Eh
Sum of electronic and zero-point Energies -969.265258 Eh
Sum of electronic and thermal Energies -969.245207 Eh
Sum of electronic and thermal Enthalpies -969.244262 Eh
Sum of electronic and thermal Free Energies -969.317694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9499 -0.7988 -0.4055 5.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4777 -115.5487 -120.6272 -4.6331 12.7397 0.8642

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