GENERAL INFO

Title: 000021739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -970.516147411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8799 2.9504 -3.8325 5.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6960 -125.6467 -119.6480 -2.5718 -6.6361 2.0898

JOB |

Energies

Energy Value Units
SCF Done: -970.516196573 Eh
Zero-point correction 0.299373 Eh
Thermal correction to Energy 0.319327 Eh
Thermal correction to Enthalpy 0.320271 Eh
Thermal correction to Gibbs Free Energy 0.248422 Eh
Sum of electronic and zero-point Energies -970.216824 Eh
Sum of electronic and thermal Energies -970.196870 Eh
Sum of electronic and thermal Enthalpies -970.195925 Eh
Sum of electronic and thermal Free Energies -970.267775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8232 3.3723 3.5132 5.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1001 -119.6787 -127.3435 7.4987 -1.1393 -1.5809

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