GENERAL INFO

Title: 000129556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -973.294515961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6399 -1.1654 1.1228 1.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3685 -121.9647 -117.7203 40.3341 16.0942 -8.1831

JOB |

Energies

Energy Value Units
SCF Done: -973.294423833 Eh
Zero-point correction 0.290091 Eh
Thermal correction to Energy 0.309162 Eh
Thermal correction to Enthalpy 0.310106 Eh
Thermal correction to Gibbs Free Energy 0.242223 Eh
Sum of electronic and zero-point Energies -973.004333 Eh
Sum of electronic and thermal Energies -972.985262 Eh
Sum of electronic and thermal Enthalpies -972.984318 Eh
Sum of electronic and thermal Free Energies -973.052200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5763 0.9335 1.3512 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1585 -121.4815 -115.0766 41.9446 -8.4307 6.8820

Report data Creative Commons License
This HTML file Creative Commons License