GENERAL INFO

Title: 000185122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 5
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: -1167.22408307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 -2.3771 -0.3779 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6709 -145.0050 -147.4086 -8.6512 4.2042 -0.3821

JOB |

Energies

Energy Value Units
SCF Done: -1167.22409265 Eh
Zero-point correction 0.388242 Eh
Thermal correction to Energy 0.412713 Eh
Thermal correction to Enthalpy 0.413657 Eh
Thermal correction to Gibbs Free Energy 0.330974 Eh
Sum of electronic and zero-point Energies -1166.835851 Eh
Sum of electronic and thermal Energies -1166.811380 Eh
Sum of electronic and thermal Enthalpies -1166.810435 Eh
Sum of electronic and thermal Free Energies -1166.893119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 -2.3904 0.3267 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5905 -145.3045 -147.3555 8.7356 4.3999 0.3699

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