GENERAL INFO

Title: 000126827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 4
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: -936.229245064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6350 -0.1770 4.5833 4.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0499 -120.0985 -121.4275 42.3710 18.9672 0.2958

JOB |

Energies

Energy Value Units
SCF Done: -936.229250055 Eh
Zero-point correction 0.291317 Eh
Thermal correction to Energy 0.311157 Eh
Thermal correction to Enthalpy 0.312102 Eh
Thermal correction to Gibbs Free Energy 0.239754 Eh
Sum of electronic and zero-point Energies -935.937933 Eh
Sum of electronic and thermal Energies -935.918093 Eh
Sum of electronic and thermal Enthalpies -935.917148 Eh
Sum of electronic and thermal Free Energies -935.989496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7297 -0.2468 4.5452 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0132 -119.6774 -122.0980 41.8178 19.6054 -0.8528

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