GENERAL INFO

Title: 000111082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 6
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: -1127.04093480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6406 -0.4003 1.9841 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4366 -118.0564 -131.2378 8.0789 3.1704 -8.4403

JOB |

Energies

Energy Value Units
SCF Done: -1127.04094976 Eh
Zero-point correction 0.349961 Eh
Thermal correction to Energy 0.374128 Eh
Thermal correction to Enthalpy 0.375072 Eh
Thermal correction to Gibbs Free Energy 0.292701 Eh
Sum of electronic and zero-point Energies -1126.690989 Eh
Sum of electronic and thermal Energies -1126.666822 Eh
Sum of electronic and thermal Enthalpies -1126.665878 Eh
Sum of electronic and thermal Free Energies -1126.748249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7830 0.7415 1.7490 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3104 -116.5120 -135.3202 8.7349 -5.2426 3.6624

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