GENERAL INFO

Title: 000048411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 3
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: -839.096267757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3076 0.8349 0.1764 1.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8213 -105.4394 -110.9677 3.4148 1.7623 5.7537

JOB |

Energies

Energy Value Units
SCF Done: -839.096286338 Eh
Zero-point correction 0.271809 Eh
Thermal correction to Energy 0.289123 Eh
Thermal correction to Enthalpy 0.290067 Eh
Thermal correction to Gibbs Free Energy 0.225720 Eh
Sum of electronic and zero-point Energies -838.824477 Eh
Sum of electronic and thermal Energies -838.807163 Eh
Sum of electronic and thermal Enthalpies -838.806219 Eh
Sum of electronic and thermal Free Energies -838.870567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3732 0.7394 -0.0736 1.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4456 -103.9803 -111.8896 -2.8555 1.0130 -5.3446

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