GENERAL INFO

Title: 000167633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1013.52262994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5512 1.3053 0.3928 3.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2673 -119.1136 -129.1133 -10.3711 1.7464 8.1841

JOB |

Energies

Energy Value Units
SCF Done: -1013.52258760 Eh
Zero-point correction 0.324936 Eh
Thermal correction to Energy 0.346155 Eh
Thermal correction to Enthalpy 0.347099 Eh
Thermal correction to Gibbs Free Energy 0.274085 Eh
Sum of electronic and zero-point Energies -1013.197652 Eh
Sum of electronic and thermal Energies -1013.176433 Eh
Sum of electronic and thermal Enthalpies -1013.175489 Eh
Sum of electronic and thermal Free Energies -1013.248503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5011 1.4211 -0.4391 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9085 -119.8571 -128.9532 10.2477 1.3545 -8.2039

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