GENERAL INFO

Title: 000150438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1092.00528979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8235 2.5462 0.0807 8.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4883 -130.8963 -142.0823 -21.5563 1.0680 1.2819

JOB |

Energies

Energy Value Units
SCF Done: -1092.00532163 Eh
Zero-point correction 0.381161 Eh
Thermal correction to Energy 0.405116 Eh
Thermal correction to Enthalpy 0.406060 Eh
Thermal correction to Gibbs Free Energy 0.326486 Eh
Sum of electronic and zero-point Energies -1091.624161 Eh
Sum of electronic and thermal Energies -1091.600206 Eh
Sum of electronic and thermal Enthalpies -1091.599262 Eh
Sum of electronic and thermal Free Energies -1091.678835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6785 2.9504 -0.1869 8.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2105 -133.1145 -141.5843 22.4930 2.7630 2.4752

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