GENERAL INFO

Title: 000129273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67333
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: -1167.13975377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 0.3065 2.6080 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8191 -139.4135 -132.1041 2.2574 4.3525 14.9477

JOB |

Energies

Energy Value Units
SCF Done: -1167.13975895 Eh
Zero-point correction 0.385897 Eh
Thermal correction to Energy 0.411129 Eh
Thermal correction to Enthalpy 0.412073 Eh
Thermal correction to Gibbs Free Energy 0.329592 Eh
Sum of electronic and zero-point Energies -1166.753862 Eh
Sum of electronic and thermal Energies -1166.728630 Eh
Sum of electronic and thermal Enthalpies -1166.727686 Eh
Sum of electronic and thermal Free Energies -1166.810167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0987 0.6543 2.6126 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3604 -142.0057 -127.3661 4.9205 -0.5457 13.5132

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