GENERAL INFO

Title: 000122310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1053.99550083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6612 -0.9750 -6.0945 6.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4503 -139.4378 -129.9728 -14.4552 -7.6872 3.6054

JOB |

Energies

Energy Value Units
SCF Done: -1053.99547084 Eh
Zero-point correction 0.375693 Eh
Thermal correction to Energy 0.399122 Eh
Thermal correction to Enthalpy 0.400067 Eh
Thermal correction to Gibbs Free Energy 0.319685 Eh
Sum of electronic and zero-point Energies -1053.619777 Eh
Sum of electronic and thermal Energies -1053.596348 Eh
Sum of electronic and thermal Enthalpies -1053.595404 Eh
Sum of electronic and thermal Free Energies -1053.675786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5689 -5.6437 -2.5931 6.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3169 -129.3409 -139.7727 -14.4324 7.6731 2.8590

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