GENERAL INFO

Title: 000093604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -932.339526684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7142 4.0461 3.9861 5.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2555 -119.4517 -122.8666 11.6596 6.0240 -0.7902

JOB |

Energies

Energy Value Units
SCF Done: -932.339572595 Eh
Zero-point correction 0.295936 Eh
Thermal correction to Energy 0.313622 Eh
Thermal correction to Enthalpy 0.314567 Eh
Thermal correction to Gibbs Free Energy 0.249204 Eh
Sum of electronic and zero-point Energies -932.043637 Eh
Sum of electronic and thermal Energies -932.025950 Eh
Sum of electronic and thermal Enthalpies -932.025006 Eh
Sum of electronic and thermal Free Energies -932.090368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7669 -3.3894 -4.5371 5.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2381 -117.9959 -123.7424 -11.7721 -7.8233 -0.0393

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