GENERAL INFO

Title: 000023027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16368
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: -916.377733567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9417 -2.1039 0.1116 2.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2040 -117.9453 -117.9711 25.2182 -0.9464 0.8535

JOB |

Energies

Energy Value Units
SCF Done: -916.377725875 Eh
Zero-point correction 0.303021 Eh
Thermal correction to Energy 0.324112 Eh
Thermal correction to Enthalpy 0.325056 Eh
Thermal correction to Gibbs Free Energy 0.249353 Eh
Sum of electronic and zero-point Energies -916.074704 Eh
Sum of electronic and thermal Energies -916.053614 Eh
Sum of electronic and thermal Enthalpies -916.052670 Eh
Sum of electronic and thermal Free Energies -916.128373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9871 2.0637 -0.0114 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1457 -119.0216 -117.8710 24.9634 -0.7635 -0.5143

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