GENERAL INFO

Title: 000192375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114623
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: -839.049900621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4508 -3.4982 -2.4781 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3163 -96.8616 -104.4597 2.8180 14.3224 -3.4610

JOB |

Energies

Energy Value Units
SCF Done: -839.049909480 Eh
Zero-point correction 0.272276 Eh
Thermal correction to Energy 0.289600 Eh
Thermal correction to Enthalpy 0.290544 Eh
Thermal correction to Gibbs Free Energy 0.226389 Eh
Sum of electronic and zero-point Energies -838.777634 Eh
Sum of electronic and thermal Energies -838.760310 Eh
Sum of electronic and thermal Enthalpies -838.759366 Eh
Sum of electronic and thermal Free Energies -838.823520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4777 2.9309 3.1167 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2145 -95.8787 -105.5857 0.2997 -14.4503 -1.7976

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