GENERAL INFO

Title: 000159633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1090.71130240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1296 -3.8116 3.3842 9.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9493 -137.3170 -140.4957 15.3353 -15.2541 14.7082

JOB |

Energies

Energy Value Units
SCF Done: -1090.71141203 Eh
Zero-point correction 0.361057 Eh
Thermal correction to Energy 0.382900 Eh
Thermal correction to Enthalpy 0.383845 Eh
Thermal correction to Gibbs Free Energy 0.311876 Eh
Sum of electronic and zero-point Energies -1090.350355 Eh
Sum of electronic and thermal Energies -1090.328512 Eh
Sum of electronic and thermal Enthalpies -1090.327567 Eh
Sum of electronic and thermal Free Energies -1090.399536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3226 -3.0560 3.6691 9.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5256 -133.7443 -141.7681 14.4242 -16.2755 13.3244

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