GENERAL INFO

Title: 000134126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1050.70379796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0290 3.7564 1.8289 5.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0996 -123.4827 -131.8290 1.3640 0.8758 -5.7496

JOB |

Energies

Energy Value Units
SCF Done: -1050.70377042 Eh
Zero-point correction 0.325784 Eh
Thermal correction to Energy 0.347287 Eh
Thermal correction to Enthalpy 0.348231 Eh
Thermal correction to Gibbs Free Energy 0.273723 Eh
Sum of electronic and zero-point Energies -1050.377986 Eh
Sum of electronic and thermal Energies -1050.356484 Eh
Sum of electronic and thermal Enthalpies -1050.355540 Eh
Sum of electronic and thermal Free Energies -1050.430047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9418 3.7342 -2.0076 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9418 -122.9417 -132.5665 -1.6272 1.7319 5.1210

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