GENERAL INFO

Title: 000034801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1125.70147005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 3.3778 -5.9802 6.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3573 -135.4910 -138.3373 -12.9252 -7.4792 -1.9660

JOB |

Energies

Energy Value Units
SCF Done: -1125.70150164 Eh
Zero-point correction 0.325226 Eh
Thermal correction to Energy 0.349798 Eh
Thermal correction to Enthalpy 0.350742 Eh
Thermal correction to Gibbs Free Energy 0.266090 Eh
Sum of electronic and zero-point Energies -1125.376276 Eh
Sum of electronic and thermal Energies -1125.351704 Eh
Sum of electronic and thermal Enthalpies -1125.350760 Eh
Sum of electronic and thermal Free Energies -1125.435412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 -3.6576 -5.8033 6.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8336 -135.3891 -138.4825 -12.3878 5.9711 2.3765

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