GENERAL INFO

Title: 000088170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1049.66894863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.0614 -0.0034 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6268 -115.7972 -115.6791 0.0196 -12.4489 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1049.66894283 Eh
Zero-point correction 0.317960 Eh
Thermal correction to Energy 0.340302 Eh
Thermal correction to Enthalpy 0.341247 Eh
Thermal correction to Gibbs Free Energy 0.261722 Eh
Sum of electronic and zero-point Energies -1049.350983 Eh
Sum of electronic and thermal Energies -1049.328640 Eh
Sum of electronic and thermal Enthalpies -1049.327696 Eh
Sum of electronic and thermal Free Energies -1049.407221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.0614 -0.0002 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9690 -116.3725 -115.3370 0.0012 -12.4175 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License