GENERAL INFO

Title: 000005581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8819
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: -1167.13638625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3735 -2.1704 -1.0091 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6585 -135.3749 -150.9160 13.7960 -3.4830 -1.7157

JOB |

Energies

Energy Value Units
SCF Done: -1167.13637691 Eh
Zero-point correction 0.385634 Eh
Thermal correction to Energy 0.411000 Eh
Thermal correction to Enthalpy 0.411944 Eh
Thermal correction to Gibbs Free Energy 0.329095 Eh
Sum of electronic and zero-point Energies -1166.750742 Eh
Sum of electronic and thermal Energies -1166.725377 Eh
Sum of electronic and thermal Enthalpies -1166.724433 Eh
Sum of electronic and thermal Free Energies -1166.807282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3954 2.1948 0.8741 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1924 -135.6408 -151.2454 -13.9837 2.8292 -0.8948

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