GENERAL INFO

Title: 000182651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1014.64723472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9541 -1.9646 -1.8420 6.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0069 -126.4061 -129.5640 14.7853 5.0230 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -1014.64726159 Eh
Zero-point correction 0.344755 Eh
Thermal correction to Energy 0.367963 Eh
Thermal correction to Enthalpy 0.368907 Eh
Thermal correction to Gibbs Free Energy 0.288483 Eh
Sum of electronic and zero-point Energies -1014.302507 Eh
Sum of electronic and thermal Energies -1014.279299 Eh
Sum of electronic and thermal Enthalpies -1014.278355 Eh
Sum of electronic and thermal Free Energies -1014.358779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0424 -2.1891 -1.1785 6.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7810 -125.2985 -129.1460 14.4487 0.5487 0.4472

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