GENERAL INFO

Title: 000048165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -916.452792279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5067 -1.2547 -0.0094 1.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1439 -121.4565 -130.7592 -2.5920 0.0402 0.2958

JOB |

Energies

Energy Value Units
SCF Done: -916.452802810 Eh
Zero-point correction 0.307105 Eh
Thermal correction to Energy 0.325484 Eh
Thermal correction to Enthalpy 0.326429 Eh
Thermal correction to Gibbs Free Energy 0.259661 Eh
Sum of electronic and zero-point Energies -916.145698 Eh
Sum of electronic and thermal Energies -916.127318 Eh
Sum of electronic and thermal Enthalpies -916.126374 Eh
Sum of electronic and thermal Free Energies -916.193141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4038 -1.2915 0.0098 1.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5392 -120.9610 -130.7571 3.9750 0.1496 -0.2893

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